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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:31 UTC

Update Date

2021-09-14 15:44:56 UTC

HMDB ID

HMDB0012177

Secondary Accession Numbers

HMDB12177

Metabolite Identification

Common Name

5-Methyltetrahydropteroyltri-L-glutamic acid

Description

5-Methyltetrahydropteroyltri-L-glutamic acid (CAS: 13061-55-7) is formed during the reaction between the carbonyl group of 5-methyltetrahydropteroate and the amine group on one end of three replicates of glutamate. It is involved in several pathways as a product of enzymatic reduction such as in tetrahydrofolate biosynthesis II and methionine biosynthesis I, II, and III. It is also involved in several pathways as a product of enzymatic oxidation such as in the pathways folate polyglutamylation I and carbon tetrachloride degradation II. In humans, this compound is produced by the bacteria in the gut and may be found in feces or urine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309042000342D          

 51 53  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9034 9999.1801    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.1890 9999.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6179 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3323 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.333110000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.048710000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.762410000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.476010000.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.191710000.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.905310000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.050310000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.188410000.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
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  3  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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 10 48  1  0  0  0  0
 45 11  1  0  0  0  0
  8 51  1  0  0  0  0
M  END

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.2966    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0368    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 90  1  0
M  END


  Mrv1652309042000342D          

 51 53  0  0  0  0            999 V2000
 9991.764210000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9999.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9999.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.4766 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1890 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.190110000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9999.619010000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10008.908910000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10006.766010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.479610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10005.336710001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.1917 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9053 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.4760 9999.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.7624 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619010001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.333110002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.904610002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.190110001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7642 9997.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9998.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0518 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.3373 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.475710000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.761310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.046710000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0467 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7612 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4757 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.188410000.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
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 42 44  1  0  0  0  0
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 43  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
 45 46  2  0  0  0  0
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 45 11  1  0  0  0  0
  8 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012177

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
HVRNKDVLFAVCJF-VJANTYMQSA-N

> <FORMULA>
C30H39N9O12

> <MOLECULAR_WEIGHT>
717.6838

> <EXACT_MASS>
717.271817757

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.6751472183955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-3.8712439774221754

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.5152608229389233

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6922397908981113

> <JCHEM_PKA_STRONGEST_BASIC>
3.1444830824341894

> <JCHEM_POLAR_SURFACE_AREA>
331.28

> <JCHEM_REFRACTIVITY>
182.8569000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -0.2905   -1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.6002   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.6082    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100   -1.5203    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.2966    0.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981   -1.0368    1.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8152   -1.8029    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8441   -1.0861    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6506   -0.0880    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5689    0.2491    1.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6729    0.5967   -0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4874    1.5806    0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8844    1.1085    0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4048   -0.4386   -2.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462   -1.5286   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5017    2.8419   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6400    4.1391   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987    0.9419   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8782   -0.8514   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6338   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    0.2814    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -2.7646    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -1.8101    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -2.9555   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4768   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    1.5523   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    4.3662   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9763   -1.6415    3.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.3300   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6277   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 20 22  1  0
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 23 24  1  0
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 25 26  1  0
 26 27  2  0
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 31 32  1  0
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 29 44  1  0
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 44 46  1  0
 23 47  1  0
 47 48  2  0
 47 49  1  0
 19 50  1  0
 50 51  2  0
 13  2  1  0
 51 16  1  0
  9  3  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  0
  7 56  1  0
  7 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  6
 14 62  1  0
 14 63  1  0
 15 64  1  0
 17 65  1  0
 18 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 28 73  1  0
 29 74  1  1
 30 75  1  0
 30 76  1  0
 31 77  1  0
 31 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 37 83  1  0
 37 84  1  0
 40 85  1  0
 43 86  1  0
 46 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0    8651.2938667.452   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8651.2938665.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8652.6238665.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8652.6238663.585   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0    8653.9538662.809   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0    8655.2868663.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8655.2868665.136   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8653.9538665.912   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8656.6208665.904   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0    8657.9548665.136   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    8663.2888668.214   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0    8664.6228667.444   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0    8665.9558668.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.2888667.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8668.6248668.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9568667.444   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0    8671.2898668.214   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0    8672.6258667.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.9578668.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8675.2938667.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8676.6298668.214   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0    8677.9618667.444   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0    8679.2978668.214   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8680.6298667.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8681.9658668.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8683.2978667.444   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8684.6298668.214   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8683.2978665.904   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0    8679.2978669.754   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8680.6298670.524   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8677.9618670.524   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8676.6298669.754   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8672.6258665.904   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0    8673.9578665.136   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0    8671.2898665.136   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0    8669.9568665.904   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8665.9558669.754   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0    8667.2888670.524   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0    8664.6228670.524   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0    8663.2888669.754   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0    8651.2938662.809   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0    8649.9638663.585   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0    8649.9638665.136   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0    8648.6308662.813   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0    8661.9558667.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8660.6218668.215   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8659.2878667.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8659.2878665.905   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8660.6218665.135   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8661.9558665.905   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8653.9528667.452   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1   43    3                                                  
CONECT    3    2    4    8                                                  
CONECT    4   41    3    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7    3   51                                                  
CONECT    9    7   10                                                       
CONECT   10    9   48                                                       
CONECT   11   12   40   45                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   23   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21                                                            
CONECT   33   18   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16                                                            
CONECT   37   13   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   11                                                            
CONECT   41    4   42                                                       
CONECT   42   44   43   41                                                  
CONECT   43   42    2                                                       
CONECT   44   42                                                            
CONECT   45   46   50   11                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   10                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51    8                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0012177
HETATM    1  C1  UNL     1      -9.677  -1.156   2.646  1.00  0.00           C  
HETATM    2  N1  UNL     1      -9.729  -0.401   1.421  1.00  0.00           N  
HETATM    3  C2  UNL     1     -10.743   0.590   1.196  1.00  0.00           C  
HETATM    4  C3  UNL     1     -11.063   1.027  -0.066  1.00  0.00           C  
HETATM    5  N2  UNL     1     -12.020   1.961  -0.291  1.00  0.00           N  
HETATM    6  C4  UNL     1     -12.684   2.483   0.753  1.00  0.00           C  
HETATM    7  N3  UNL     1     -13.700   3.463   0.593  1.00  0.00           N  
HETATM    8  N4  UNL     1     -12.371   2.054   2.009  1.00  0.00           N  
HETATM    9  C5  UNL     1     -11.432   1.136   2.252  1.00  0.00           C  
HETATM   10  O1  UNL     1     -11.145   0.741   3.415  1.00  0.00           O  
HETATM   11  N5  UNL     1     -10.343   0.459  -1.167  1.00  0.00           N  
HETATM   12  C6  UNL     1      -9.579  -0.740  -0.950  1.00  0.00           C  
HETATM   13  C7  UNL     1      -8.763  -0.615   0.346  1.00  0.00           C  
HETATM   14  C8  UNL     1      -8.007  -1.887   0.545  1.00  0.00           C  
HETATM   15  N6  UNL     1      -7.024  -2.179  -0.469  1.00  0.00           N  
HETATM   16  C9  UNL     1      -5.792  -1.508  -0.618  1.00  0.00           C  
HETATM   17  C10 UNL     1      -5.354  -0.477   0.182  1.00  0.00           C  
HETATM   18  C11 UNL     1      -4.127   0.123   0.001  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.274  -0.291  -1.005  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.971   0.349  -1.200  1.00  0.00           C  
HETATM   21  O2  UNL     1      -1.866   1.600  -1.029  1.00  0.00           O  
HETATM   22  N7  UNL     1      -0.865  -0.445  -1.570  1.00  0.00           N  
HETATM   23  C14 UNL     1       0.431   0.224  -1.750  1.00  0.00           C  
HETATM   24  C15 UNL     1       1.369  -0.427  -0.774  1.00  0.00           C  
HETATM   25  C16 UNL     1       2.763   0.122  -0.790  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.573  -0.608   0.216  1.00  0.00           C  
HETATM   27  O3  UNL     1       3.010  -1.520   0.897  1.00  0.00           O  
HETATM   28  N8  UNL     1       4.940  -0.297   0.414  1.00  0.00           N  
HETATM   29  C18 UNL     1       5.698  -1.037   1.411  1.00  0.00           C  
HETATM   30  C19 UNL     1       6.815  -1.803   0.815  1.00  0.00           C  
HETATM   31  C20 UNL     1       7.844  -1.086   0.038  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.651  -0.088   0.741  1.00  0.00           C  
HETATM   33  O4  UNL     1       8.569   0.249   1.936  1.00  0.00           O  
HETATM   34  N9  UNL     1       9.673   0.597  -0.038  1.00  0.00           N  
HETATM   35  C22 UNL     1      10.487   1.581   0.624  1.00  0.00           C  
HETATM   36  C23 UNL     1      11.884   1.109   0.955  1.00  0.00           C  
HETATM   37  C24 UNL     1      12.718   0.705  -0.201  1.00  0.00           C  
HETATM   38  C25 UNL     1      12.213  -0.444  -0.979  1.00  0.00           C  
HETATM   39  O5  UNL     1      12.405  -0.439  -2.231  1.00  0.00           O  
HETATM   40  O6  UNL     1      11.546  -1.529  -0.445  1.00  0.00           O  
HETATM   41  C26 UNL     1      10.502   2.842  -0.133  1.00  0.00           C  
HETATM   42  O7  UNL     1       9.842   2.939  -1.187  1.00  0.00           O  
HETATM   43  O8  UNL     1      11.241   3.913   0.320  1.00  0.00           O  
HETATM   44  C27 UNL     1       5.946  -0.203   2.573  1.00  0.00           C  
HETATM   45  O9  UNL     1       5.660   1.031   2.609  1.00  0.00           O  
HETATM   46  O10 UNL     1       6.522  -0.731   3.744  1.00  0.00           O  
HETATM   47  C28 UNL     1       0.926   0.048  -3.137  1.00  0.00           C  
HETATM   48  O11 UNL     1       0.217  -0.647  -3.927  1.00  0.00           O  
HETATM   49  O12 UNL     1       2.089   0.588  -3.615  1.00  0.00           O  
HETATM   50  C29 UNL     1      -3.699  -1.321  -1.815  1.00  0.00           C  
HETATM   51  C30 UNL     1      -4.924  -1.907  -1.620  1.00  0.00           C  
HETATM   52  H1  UNL     1      -9.050  -2.066   2.571  1.00  0.00           H  
HETATM   53  H2  UNL     1      -9.185  -0.540   3.457  1.00  0.00           H  
HETATM   54  H3  UNL     1     -10.719  -1.453   2.919  1.00  0.00           H  
HETATM   55  H4  UNL     1     -12.233   2.267  -1.253  1.00  0.00           H  
HETATM   56  H5  UNL     1     -13.640   4.139  -0.178  1.00  0.00           H  
HETATM   57  H6  UNL     1     -14.483   3.480   1.252  1.00  0.00           H  
HETATM   58  H7  UNL     1     -10.399   0.942  -2.102  1.00  0.00           H  
HETATM   59  H8  UNL     1      -8.878  -0.851  -1.796  1.00  0.00           H  
HETATM   60  H9  UNL     1     -10.222  -1.634  -0.918  1.00  0.00           H  
HETATM   61  H10 UNL     1      -8.140   0.281   0.190  1.00  0.00           H  
HETATM   62  H11 UNL     1      -8.678  -2.765   0.702  1.00  0.00           H  
HETATM   63  H12 UNL     1      -7.411  -1.810   1.513  1.00  0.00           H  
HETATM   64  H13 UNL     1      -7.248  -2.956  -1.153  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.997  -0.131   0.997  1.00  0.00           H  
HETATM   66  H15 UNL     1      -3.785   0.940   0.637  1.00  0.00           H  
HETATM   67  H16 UNL     1      -0.954  -1.477  -1.716  1.00  0.00           H  
HETATM   68  H17 UNL     1       0.290   1.284  -1.517  1.00  0.00           H  
HETATM   69  H18 UNL     1       0.949  -0.282   0.249  1.00  0.00           H  
HETATM   70  H19 UNL     1       1.426  -1.532  -0.956  1.00  0.00           H  
HETATM   71  H20 UNL     1       2.709   1.220  -0.587  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.290  -0.022  -1.757  1.00  0.00           H  
HETATM   73  H22 UNL     1       5.388   0.436  -0.138  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.981  -1.871   1.811  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.264  -2.431   1.631  1.00  0.00           H  
HETATM   76  H25 UNL     1       6.364  -2.588   0.124  1.00  0.00           H  
HETATM   77  H26 UNL     1       7.417  -0.609  -0.895  1.00  0.00           H  
HETATM   78  H27 UNL     1       8.594  -1.820  -0.407  1.00  0.00           H  
HETATM   79  H28 UNL     1       9.790   0.376  -1.062  1.00  0.00           H  
HETATM   80  H29 UNL     1       9.960   1.822   1.605  1.00  0.00           H  
HETATM   81  H30 UNL     1      12.383   1.965   1.457  1.00  0.00           H  
HETATM   82  H31 UNL     1      11.866   0.301   1.711  1.00  0.00           H  
HETATM   83  H32 UNL     1      13.712   0.369   0.221  1.00  0.00           H  
HETATM   84  H33 UNL     1      12.949   1.552  -0.894  1.00  0.00           H  
HETATM   85  H34 UNL     1      11.420  -2.402  -0.935  1.00  0.00           H  
HETATM   86  H35 UNL     1      11.959   4.366  -0.233  1.00  0.00           H  
HETATM   87  H36 UNL     1       6.976  -1.642   3.707  1.00  0.00           H  
HETATM   88  H37 UNL     1       2.173   1.330  -4.300  1.00  0.00           H  
HETATM   89  H38 UNL     1      -3.009  -1.628  -2.594  1.00  0.00           H  
HETATM   90  H39 UNL     1      -5.212  -2.709  -2.277  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   11
CONECT    5    6   55
CONECT    6    7    8    8
CONECT    7   56   57
CONECT    8    9
CONECT    9   10   10
CONECT   11   12   58
CONECT   12   13   59   60
CONECT   13   14   61
CONECT   14   15   62   63
CONECT   15   16   64
CONECT   16   17   17   51
CONECT   17   18   65
CONECT   18   19   19   66
CONECT   19   20   50
CONECT   20   21   21   22
CONECT   22   23   67
CONECT   23   24   47   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   27   28
CONECT   28   29   73
CONECT   29   30   44   74
CONECT   30   31   75   76
CONECT   31   32   77   78
CONECT   32   33   33   34
CONECT   34   35   79
CONECT   35   36   41   80
CONECT   36   37   81   82
CONECT   37   38   83   84
CONECT   38   39   39   40
CONECT   40   85
CONECT   41   42   42   43
CONECT   43   86
CONECT   44   45   45   46
CONECT   46   87
CONECT   47   48   48   49
CONECT   49   88
CONECT   50   51   51   89
CONECT   51   90
END

HMDB0012177
     RDKit          3D
5-Methyltetrahydropteroyltri-L-glutamic acid
 90 92  0  0  0  0  0  0  0  0999 V2000
   -9.6772   -1.1560    2.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7294   -0.4011    1.4211 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7430    0.5901    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0629    1.0271   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198    1.9611   -0.2911 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6836    2.4825    0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6999    3.4625    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3713    2.0540    2.0093 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4324    1.1358    2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1448    0.7414    3.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    0.4593   -1.1674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5794   -0.7401   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -0.6147    0.3459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0068   -1.8874    0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0236   -2.1791   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7922   -1.5080   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538   -0.4772    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267    0.1232    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9711    0.3492   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8646   -0.4454   -1.5701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.2241   -1.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3688   -0.4266   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    0.1219   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7177    0.7052   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125   -0.4438   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8420    2.9394   -1.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    3.9128    0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464   -0.2033    2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    1.0314    2.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -0.7309    3.7438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    0.0480   -3.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -0.6473   -3.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    0.5876   -3.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -1.3213   -1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -1.9074   -1.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0497   -2.0662    2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1849   -0.5404    3.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7195   -1.4535    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2335    2.2665   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6400    4.1391   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4828    3.4800    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3987    0.9419   -2.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8782   -0.8514   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2218   -1.6338   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1404    0.2814    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782   -2.7646    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4108   -1.8101    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2479   -2.9555   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9968   -0.1309    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7853    0.9404    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.4768   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.2835   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.2824    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5316   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090    1.2198   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899   -0.0223   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3882    0.4358   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -1.8707    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -2.4311    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3636   -2.5878    0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -0.6089   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5939   -1.8196   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7904    0.3761   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9605    1.8221    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    1.9646    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8662    0.3012    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7117    0.3689    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    1.5523   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204   -2.4020   -0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586    4.3662   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1735    1.3300   -4.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094   -1.6277   -2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123   -2.7087   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Methyltetrahydropteroyltri-L-glutamate	ChEBI
5-Methyltetrahydropteroyltri-L-glutamic acid	HMDB, Generator
5-Methyl-5,6,7,8-tetrahydropteroyl tri-gamma-L-glutamate	HMDB
5-Methyl-5,6,7,8-tetrahydropteroyl tri-γ-L-glutamate	HMDB
5-Methyltetrahydrofolate triglutamate	HMDB
5-Methyltetrahydropteroyl-gamma-glutamyl-gamma-glutamylglutamic acid	HMDB
5-Methyltetrahydropteroyl-γ-glutamyl-γ-glutamylglutamic acid	HMDB

Chemical Formula

C₃₀H₃₉N₉O₁₂

Average Molecular Weight

717.6838

Monoisotopic Molecular Weight

717.271817757

IUPAC Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

Traditional Name

(2S)-2-[(4S)-4-[(4S)-4-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

CAS Registry Number

133321-34-3

SMILES

CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

InChI Identifier

InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/t16-,17-,18-,19-/m0/s1

InChI Key

HVRNKDVLFAVCJF-VJANTYMQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

Tetrahydrofolic acid or derivatives
Alpha-oligopeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Tetracarboxylic acid or derivatives
N-acyl-l-alpha-amino acid
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Aminobenzamide
Alpha-amino acid or derivatives
Aminobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Tertiary aliphatic/aromatic amine
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Dialkylarylamine
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Pyrimidine
Monocyclic benzene moiety
Benzenoid
N-acyl-amine
Fatty acyl
Fatty amide
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Tertiary amine
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Secondary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Primary amine
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydropteroyltri-L-glutamate (CHEBI:17614 )

Ontology

Not Available

Ingestion (HMDB: HMDB0012177)

Source

Endogenous

Endogenous (HMDB: HMDB0012177)

Plant

Animal

Animal (HMDB: HMDB0012177)

Exogenous

Food

Food (HMDB: HMDB0012177)

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Cabbage

Onion-family vegetable

Allium (FooDB: FOOD00005)
Garden onion (FooDB: FOOD00006)
Leek (FooDB: FOOD00007)
Garden onion (var.) (FooDB: FOOD00226)
Shallot (FooDB: FOOD00243)
Wild leek (FooDB: FOOD00396)
Red onion (FooDB: FOOD00962)
Green onion (FooDB: FOOD00963)
Onion-family vegetables (FooDB: FOOD00855)

Root vegetable

Shoot vegetable

Leaf vegetable

Common beet (FooDB: FOOD00025)
Endive (FooDB: FOOD00048)
Rocket salad (ssp.) (FooDB: FOOD00077)
Swamp cabbage (FooDB: FOOD00091)
Lettuce (FooDB: FOOD00095)
Garden cress (FooDB: FOOD00099)
Spinach (FooDB: FOOD00178)
Swiss chard (FooDB: FOOD00237)
Chicory leaves (FooDB: FOOD00250)
Garland chrysanthemum (FooDB: FOOD00333)
Corn salad (FooDB: FOOD00340)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
Malabar spinach (FooDB: FOOD00404)
New Zealand spinach (FooDB: FOOD00415)
Yautia (FooDB: FOOD00510)
Ostrich fern (FooDB: FOOD00556)
Romaine lettuce (FooDB: FOOD00888)
Iceberg lettuce (FooDB: FOOD00973)
Pea shoots (FooDB: FOOD00975)
Yau choy (FooDB: FOOD00976)
Water spinach (FooDB: FOOD00977)
Rocket salad (FooDB: FOOD00244)
Green vegetables (FooDB: FOOD00872)

Fruit vegetable

Pepper (FooDB: FOOD00040)
Olive (FooDB: FOOD00121)
Avocado (FooDB: FOOD00130)
Garden tomato (FooDB: FOOD00171)
Cherry tomato (FooDB: FOOD00172)
Garden tomato (var.) (FooDB: FOOD00173)
Eggplant (FooDB: FOOD00174)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Groundcherry (FooDB: FOOD00371)
Pepper (C. frutescens) (FooDB: FOOD00428)
Mexican groundcherry (FooDB: FOOD00491)
Pepper (C. pubescens) (FooDB: FOOD00849)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Orange bell pepper (FooDB: FOOD00879)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Jalapeno pepper (FooDB: FOOD00955)
Cubanelle pepper (FooDB: FOOD00971)

Tuber

Stalk vegetable

Other vegetable

Giant butterbur (FooDB: FOOD00314)
Carob (FooDB: FOOD00321)
Chinese water chestnut (FooDB: FOOD00332)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Nopal (FooDB: FOOD00416)
Okra (FooDB: FOOD00420)
Sesbania flower (FooDB: FOOD00469)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Heart of palm (FooDB: FOOD00718)
Tree fern (FooDB: FOOD00797)

Mushroom

Castanospermum australe (FooDB: FOOD00893)
Gentiana lutea (FooDB: FOOD00894)
Juniperus communis (FooDB: FOOD00895)
Albizia gummifera (FooDB: FOOD00896)

Brassica

Brassicas (FooDB: FOOD00857)

Fruit

Tropical fruit

Citrus

Lime (FooDB: FOOD00053)
Lemon (FooDB: FOOD00054)
Pummelo (FooDB: FOOD00055)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Sweet orange (FooDB: FOOD00057)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Grapefruit (FooDB: FOOD00256)
Persian lime (FooDB: FOOD00543)
Sour orange (FooDB: FOOD00918)
Mikan (FooDB: FOOD00932)
Clementine (FooDB: FOOD00959)
Citrus (FooDB: FOOD00859)

Pome

Berry

Black crowberry (FooDB: FOOD00075)
Strawberry (FooDB: FOOD00083)
Black huckleberry (FooDB: FOOD00084)
Sea-buckthornberry (FooDB: FOOD00087)
Mulberry (FooDB: FOOD00116)
Black mulberry (FooDB: FOOD00117)
Black chokeberry (FooDB: FOOD00136)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Cloudberry (FooDB: FOOD00161)
Red raspberry (FooDB: FOOD00162)
Black raspberry (FooDB: FOOD00163)
Black elderberry (FooDB: FOOD00166)
Rowanberry (FooDB: FOOD00176)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
American cranberry (FooDB: FOOD00192)
Bilberry (FooDB: FOOD00193)
Lingonberry (FooDB: FOOD00194)
Muscadine grape (FooDB: FOOD00203)
Common grape (FooDB: FOOD00204)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Elderberry (FooDB: FOOD00358)
Grape (FooDB: FOOD00369)
Alaska blueberry (FooDB: FOOD00380)
Loganberry (FooDB: FOOD00400)
Ohelo berry (FooDB: FOOD00419)
Salmonberry (FooDB: FOOD00456)
Strawberry guava (FooDB: FOOD00482)
Boysenberry (FooDB: FOOD00542)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)
Rabbiteye blueberry (FooDB: FOOD00898)
Blackberry (FooDB: FOOD00906)
Partridge berry (FooDB: FOOD00931)
Green grape (FooDB: FOOD00964)
Red grape (FooDB: FOOD00965)
Black plum (FooDB: FOOD00966)
Black raisin (FooDB: FOOD00968)
Chinese plum (FooDB: FOOD00978)
Green plum (FooDB: FOOD00979)
Wampee (FooDB: FOOD00980)
Goji (FooDB: FOOD00982)
Monk fruit (FooDB: FOOD00983)
Hawthorn (FooDB: FOOD00985)
Lantern fruit (FooDB: FOOD00986)
Cape gooseberry (FooDB: FOOD00988)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)

Other fruit

Fig (FooDB: FOOD00081)
Date (FooDB: FOOD00135)
Jujube (FooDB: FOOD00388)

Drupe

Prunus (Cherry, Plum) (FooDB: FOOD00143)
Apricot (FooDB: FOOD00144)
Sweet cherry (FooDB: FOOD00145)
Sour cherry (FooDB: FOOD00146)
European plum (FooDB: FOOD00147)
Peach (FooDB: FOOD00149)
Nectarine (FooDB: FOOD00229)
Peach (var.) (FooDB: FOOD00230)
Common chokecherry (FooDB: FOOD00562)

Fruits (FooDB: FOOD00871)

Nut

Cashew nut (FooDB: FOOD00011)
Peanut (FooDB: FOOD00016)
Brazil nut (FooDB: FOOD00024)
Pecan nut (FooDB: FOOD00044)
Chestnut (FooDB: FOOD00045)
Common hazelnut (FooDB: FOOD00062)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Almond (FooDB: FOOD00148)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hazelnut (FooDB: FOOD00376)
Hickory nut (FooDB: FOOD00377)
Japanese chestnut (FooDB: FOOD00385)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Macadamia nut (FooDB: FOOD00525)
Walnut (FooDB: FOOD00608)
Mixed nuts (FooDB: FOOD00771)
Nuts (FooDB: FOOD00869)

Cereal and cereal product

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Leavened bread

Flat bread

Other bread

Potato bread (FooDB: FOOD00811)
Other bread (FooDB: FOOD00269)

Sweet bread

Raisin bread (FooDB: FOOD00817)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Pea

Lentil

Lentils (FooDB: FOOD00098)

Other pulse

Lupine (FooDB: FOOD00104)
White lupine (FooDB: FOOD00403)

Bean

Green lentil (FooDB: FOOD00970)
Pulses (FooDB: FOOD00867)

Gourd

Watermelon (FooDB: FOOD00052)
Muskmelon (FooDB: FOOD00064)
Cucumber (FooDB: FOOD00065)
Cucurbita (FooDB: FOOD00066)
Bitter gourd (FooDB: FOOD00115)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Calabash (FooDB: FOOD00318)
Chayote (FooDB: FOOD00325)
Towel gourd (FooDB: FOOD00492)
Wax gourd (FooDB: FOOD00499)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Acorn squash (FooDB: FOOD00972)
Cantaloupe melon (FooDB: FOOD00984)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Dish

Other dish

Taco shell (FooDB: FOOD00991)
Tostada shell (FooDB: FOOD00992)

Tea

Herbal tea

Hibiscus tea (FooDB: FOOD00723)
Greenthread tea (FooDB: FOOD00820)

Baking good

Wrapper

Wonton wrapper (FooDB: FOOD00818)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Methionine Metabolism and Salvage (PathBank: SMP0002310)
Selenocompound Metabolism (PathBank: SMP0002371)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-3.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	331.28 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	182.86 m³·mol⁻¹	ChemAxon
Polarizability	70.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	241.006	30932474
DeepCCS	[M-H]-	239.158	30932474
DeepCCS	[M-2H]-	272.754	30932474
DeepCCS	[M+Na]+	246.612	30932474
AllCCS	[M+H]+	245.5	32859911
AllCCS	[M+H-H2O]+	245.4	32859911
AllCCS	[M+NH4]+	245.5	32859911
AllCCS	[M+Na]+	245.5	32859911
AllCCS	[M-H]-	242.1	32859911
AllCCS	[M+Na-2H]-	245.5	32859911
AllCCS	[M+HCOO]-	249.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.26 minutes	32390414
Predicted by Siyang on May 30, 2022	11.2261 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.59 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	523.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	582.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	110.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	80.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	399.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1163.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	712.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	189.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	925.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	333.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	541.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	540.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	531.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Methyltetrahydropteroyltri-L-glutamic acid	CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2	6594.6	Standard polar	33892256
5-Methyltetrahydropteroyltri-L-glutamic acid	CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2	5400.6	Standard non polar	33892256
5-Methyltetrahydropteroyltri-L-glutamic acid	CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2	7157.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 10V, Positive-QTOF	splash10-0udi-0732118900-53d55fe9c0863d97f51f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 20V, Positive-QTOF	splash10-0006-0932104100-d16b89e4058f4ac3aa4c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 40V, Positive-QTOF	splash10-0006-1921101000-70b11d23c3858386d9c9	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 10V, Negative-QTOF	splash10-00r2-0000009200-85df402e63838ca104ff	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 20V, Negative-QTOF	splash10-0fi1-0110019000-44613760172916ef7e66	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 40V, Negative-QTOF	splash10-004m-5931213000-75cc50202a2eca9054cb	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 10V, Positive-QTOF	splash10-0ikc-0429311800-370ce9231396acda8d92	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 20V, Positive-QTOF	splash10-01u3-1625490000-4b2f69d8a822fdbfcca9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 40V, Positive-QTOF	splash10-02cu-1905000000-a42458750a4d98ede330	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 10V, Negative-QTOF	splash10-0udi-0010009100-0dc6b367fdbdca7547fc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 20V, Negative-QTOF	splash10-0zir-0330119000-1542d290911c87efd051	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Methyltetrahydropteroyltri-L-glutamic acid 40V, Negative-QTOF	splash10-0ufr-1913110000-8e9ec4663cc7affb6895	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028831

KNApSAcK ID

Not Available

Chemspider ID

17625689

KEGG Compound ID

C04489

BioCyc ID

CPD-1302

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16722111

PDB ID

Not Available

ChEBI ID

17614

Food Biomarker Ontology

Not Available

VMH ID

M01114

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Methionine synthase

General function:: Involved in cobalamin binding
Specific function:: Catalyzes the transfer of a methyl group from methyl-cobalamin to homocysteine, yielding enzyme-bound cob(I)alamin and methionine. Subsequently, remethylates the cofactor using methyltetrahydrofolate (By similarity).
Gene Name:: MTR
Uniprot ID:: Q99707
Molecular weight:: 140525.91

Reactions

Selenohomocysteine + 5-Methyltetrahydropteroyltri-L-glutamic acid → Selenomethionine + Tetrahydropteroyltri-L-glutamic acid	details

Showing metabocard for 5-Methyltetrahydropteroyltri-L-glutamic acid (HMDB0012177)

MOL for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

3D MOL for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

3D SDF for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

3D-SDF for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

PDB for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

3D PDB for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

SMILES for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

INCHI for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

Structure for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

3D Structure for HMDB0012177 (5-Methyltetrahydropteroyltri-L-glutamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions