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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 10:24:06 UTC

Update Date

2021-09-24 10:24:07 UTC

HMDB ID

HMDB0304519

Secondary Accession Numbers

None

Metabolite Identification

Common Name

triferuloyl spermidine

Description

Triferuloyl spermidine belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Triferuloyl spermidine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Triferuloyl spermidine can be found in a number of food items such as japanese chestnut, jicama, lovage, and hickory nut, which makes triferuloyl spermidine a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533005141521482D          

 49 51  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  3  8  1  0  0  0  0
 10  5  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 19 31  2  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
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 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

HMDB0304519
     RDKit          3D
triferuloyl spermidine
 92 94  0  0  0  0  0  0  0  0999 V2000
    5.7487    5.1986    4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    6.0924    3.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    6.0439    4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    4.8706    4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    4.8006    4.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    3.5192    4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.3180    4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.0030    5.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    1.0523    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.7442    5.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.4221    5.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -0.5844    4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -0.2826    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.3460    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -1.0550    0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -0.3734   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2589   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2924   -2.7303   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -3.4099   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -3.3141    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -4.2373   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -4.8375   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -5.6653   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -6.2621    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -7.0423   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -7.2389   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -8.0292   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -6.6695   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -6.8545   -3.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4474   -5.8803   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263   -1.6286    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -2.7141    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8733    0.8692   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.7760   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    3.0270   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9455    4.6788   -3.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3201    1.3373   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    5.9429    4.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    7.1227    3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    7.1838    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5416    5.5585    4.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    4.2163    4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0765   -6.0888    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2134   -6.2698   -5.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7941   -6.9221   -4.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -5.4279   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -2.2965   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889   -0.8015   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612    1.4181    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 49 92  1  0
M  END


  Mrv1533005141521482D          

 49 51  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  8  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
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 37 38  2  0  0  0  0
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 41 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304519

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C(OC)=C2)C(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)

> <INCHI_KEY>
KMJWIBDYGUTEFB-UHFFFAOYSA-N

> <FORMULA>
C37H43N3O9

> <MOLECULAR_WEIGHT>
673.763

> <EXACT_MASS>
673.299929977

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.58935517389625

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
3.792657701999999

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.888549831447106

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.411428851536014

> <JCHEM_PKA_STRONGEST_BASIC>
0.21667975288107244

> <JCHEM_POLAR_SURFACE_AREA>
166.89

> <JCHEM_REFRACTIVITY>
190.00279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304519
     RDKit          3D
triferuloyl spermidine
 92 94  0  0  0  0  0  0  0  0999 V2000
    5.7487    5.1986    4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6911    4.8706    4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    4.8006    4.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6080    3.3180    4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.0030    5.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5340    1.7442    5.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3201    1.3373   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2540    7.1227    3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 22 72  1  0
 23 73  1  0
 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      14.670 -16.170   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.339  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      21.339 -16.940   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      26.674 -21.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   22                                                       
CONECT   31   19                                                            
CONECT   32   18   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46   41                                                       
CONECT   48   46   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

COMPND    HMDB0304519
HETATM    1  C1  UNL     1       5.749   5.199   4.167  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.729   6.092   3.988  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.393   6.044   4.045  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.691   4.871   4.338  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.315   4.801   4.402  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.694   3.519   4.702  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.608   3.318   4.802  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.153   2.003   5.104  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.328   1.052   5.259  1.00  0.00           O  
HETATM   10  N1  UNL     1      -2.534   1.744   5.229  1.00  0.00           N  
HETATM   11  C8  UNL     1      -2.998   0.422   5.523  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.628  -0.584   4.481  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.232  -0.283   3.115  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.758  -1.346   2.111  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.381  -1.055   0.794  1.00  0.00           N  
HETATM   16  C12 UNL     1      -2.617  -0.373  -0.199  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.661  -1.259  -1.010  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.682  -1.938  -0.166  1.00  0.00           C  
HETATM   19  N3  UNL     1       0.292  -2.730  -0.968  1.00  0.00           N  
HETATM   20  C15 UNL     1       1.280  -3.410  -0.219  1.00  0.00           C  
HETATM   21  O3  UNL     1       1.273  -3.314   1.031  1.00  0.00           O  
HETATM   22  C16 UNL     1       2.338  -4.237  -0.816  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.225  -4.838  -0.048  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.292  -5.665  -0.585  1.00  0.00           C  
HETATM   25  C19 UNL     1       5.208  -6.262   0.305  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.229  -7.042  -0.216  1.00  0.00           C  
HETATM   27  C21 UNL     1       6.358  -7.239  -1.569  1.00  0.00           C  
HETATM   28  O4  UNL     1       7.396  -8.029  -2.066  1.00  0.00           O  
HETATM   29  C22 UNL     1       5.480  -6.670  -2.455  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.589  -6.855  -3.831  1.00  0.00           O  
HETATM   31  C23 UNL     1       4.711  -6.291  -4.775  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.447  -5.880  -1.923  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.626  -1.629   0.529  1.00  0.00           C  
HETATM   34  O6  UNL     1      -4.824  -2.714   1.286  1.00  0.00           O  
HETATM   35  C26 UNL     1      -5.693  -1.336  -0.335  1.00  0.00           C  
HETATM   36  C27 UNL     1      -6.192  -0.466  -1.108  1.00  0.00           C  
HETATM   37  C28 UNL     1      -5.873   0.869  -1.531  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.092   1.776  -0.824  1.00  0.00           C  
HETATM   39  C30 UNL     1      -4.757   3.027  -1.257  1.00  0.00           C  
HETATM   40  C31 UNL     1      -5.222   3.426  -2.477  1.00  0.00           C  
HETATM   41  O7  UNL     1      -4.946   4.679  -3.021  1.00  0.00           O  
HETATM   42  C32 UNL     1      -6.014   2.574  -3.248  1.00  0.00           C  
HETATM   43  O8  UNL     1      -6.479   2.983  -4.477  1.00  0.00           O  
HETATM   44  C33 UNL     1      -7.278   2.182  -5.299  1.00  0.00           C  
HETATM   45  C34 UNL     1      -6.320   1.337  -2.774  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.598   5.943   4.166  1.00  0.00           C  
HETATM   47  C36 UNL     1       1.254   7.123   3.873  1.00  0.00           C  
HETATM   48  C37 UNL     1       2.629   7.184   3.811  1.00  0.00           C  
HETATM   49  O9  UNL     1       3.326   8.360   3.516  1.00  0.00           O  
HETATM   50  H1  UNL     1       6.289   5.051   3.207  1.00  0.00           H  
HETATM   51  H2  UNL     1       6.542   5.558   4.884  1.00  0.00           H  
HETATM   52  H3  UNL     1       5.419   4.216   4.595  1.00  0.00           H  
HETATM   53  H4  UNL     1       3.281   3.977   4.522  1.00  0.00           H  
HETATM   54  H5  UNL     1       1.338   2.658   4.858  1.00  0.00           H  
HETATM   55  H6  UNL     1      -1.275   4.130   4.657  1.00  0.00           H  
HETATM   56  H7  UNL     1      -3.216   2.512   5.108  1.00  0.00           H  
HETATM   57  H8  UNL     1      -4.114   0.382   5.662  1.00  0.00           H  
HETATM   58  H9  UNL     1      -2.576   0.069   6.480  1.00  0.00           H  
HETATM   59  H10 UNL     1      -1.545  -0.737   4.410  1.00  0.00           H  
HETATM   60  H11 UNL     1      -3.038  -1.580   4.821  1.00  0.00           H  
HETATM   61  H12 UNL     1      -4.331  -0.316   3.235  1.00  0.00           H  
HETATM   62  H13 UNL     1      -2.942   0.728   2.842  1.00  0.00           H  
HETATM   63  H14 UNL     1      -3.132  -2.311   2.458  1.00  0.00           H  
HETATM   64  H15 UNL     1      -1.668  -1.357   2.086  1.00  0.00           H  
HETATM   65  H16 UNL     1      -3.311  -0.024  -1.025  1.00  0.00           H  
HETATM   66  H17 UNL     1      -2.092   0.524   0.132  1.00  0.00           H  
HETATM   67  H18 UNL     1      -2.246  -1.921  -1.686  1.00  0.00           H  
HETATM   68  H19 UNL     1      -1.128  -0.563  -1.727  1.00  0.00           H  
HETATM   69  H20 UNL     1      -0.069  -1.265   0.412  1.00  0.00           H  
HETATM   70  H21 UNL     1      -1.115  -2.717   0.513  1.00  0.00           H  
HETATM   71  H22 UNL     1       0.201  -2.743  -1.996  1.00  0.00           H  
HETATM   72  H23 UNL     1       2.314  -4.297  -1.886  1.00  0.00           H  
HETATM   73  H24 UNL     1       3.150  -4.706   1.037  1.00  0.00           H  
HETATM   74  H25 UNL     1       5.077  -6.089   1.351  1.00  0.00           H  
HETATM   75  H26 UNL     1       6.929  -7.496   0.453  1.00  0.00           H  
HETATM   76  H27 UNL     1       8.070  -8.470  -1.433  1.00  0.00           H  
HETATM   77  H28 UNL     1       5.213  -6.270  -5.779  1.00  0.00           H  
HETATM   78  H29 UNL     1       4.366  -5.281  -4.517  1.00  0.00           H  
HETATM   79  H30 UNL     1       3.794  -6.922  -4.916  1.00  0.00           H  
HETATM   80  H31 UNL     1       3.745  -5.428  -2.614  1.00  0.00           H  
HETATM   81  H32 UNL     1      -6.450  -2.296  -0.381  1.00  0.00           H  
HETATM   82  H33 UNL     1      -7.189  -0.802  -1.621  1.00  0.00           H  
HETATM   83  H34 UNL     1      -4.761   1.418   0.166  1.00  0.00           H  
HETATM   84  H35 UNL     1      -4.155   3.665  -0.659  1.00  0.00           H  
HETATM   85  H36 UNL     1      -4.380   5.363  -2.528  1.00  0.00           H  
HETATM   86  H37 UNL     1      -7.638   2.806  -6.161  1.00  0.00           H  
HETATM   87  H38 UNL     1      -8.169   1.843  -4.726  1.00  0.00           H  
HETATM   88  H39 UNL     1      -6.742   1.296  -5.667  1.00  0.00           H  
HETATM   89  H40 UNL     1      -6.941   0.666  -3.383  1.00  0.00           H  
HETATM   90  H41 UNL     1      -0.461   5.934   4.207  1.00  0.00           H  
HETATM   91  H42 UNL     1       0.722   8.060   3.677  1.00  0.00           H  
HETATM   92  H43 UNL     1       2.864   9.239   3.334  1.00  0.00           H  
CONECT    1    2   50   51   52
CONECT    2    3
CONECT    3    4    4   48
CONECT    4    5   53
CONECT    5    6   46   46
CONECT    6    7    7   54
CONECT    7    8   55
CONECT    8    9    9   10
CONECT   10   11   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   33
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71
CONECT   20   21   21   22
CONECT   22   23   23   72
CONECT   23   24   73
CONECT   24   25   25   32
CONECT   25   26   74
CONECT   26   27   27   75
CONECT   27   28   29
CONECT   28   76
CONECT   29   30   32   32
CONECT   30   31
CONECT   31   77   78   79
CONECT   32   80
CONECT   33   34   34   35
CONECT   35   36   36   81
CONECT   36   37   82
CONECT   37   38   38   45
CONECT   38   39   83
CONECT   39   40   40   84
CONECT   40   41   42
CONECT   41   85
CONECT   42   43   45   45
CONECT   43   44
CONECT   44   86   87   88
CONECT   45   89
CONECT   46   47   90
CONECT   47   48   48   91
CONECT   48   49
CONECT   49   92
END

HMDB0304519
     RDKit          3D
triferuloyl spermidine
 92 94  0  0  0  0  0  0  0  0999 V2000
    5.7487    5.1986    4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7288    6.0924    3.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928    6.0439    4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911    4.8706    4.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153    4.8006    4.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    3.5192    4.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.3180    4.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    2.0030    5.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    1.0523    5.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.7442    5.2286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977    0.4221    5.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -0.5844    4.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2322   -0.2826    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -1.3460    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812   -1.0550    0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -0.3734   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.2589   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6824   -1.9382   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -2.7303   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2803   -3.4099   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -3.3141    1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -4.2373   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2251   -4.8375   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -5.6653   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -6.2621    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292   -7.0423   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -7.2389   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3957   -8.0292   -2.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -6.6695   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887   -6.8545   -3.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -6.2906   -4.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -5.8803   -1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263   -1.6286    0.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -2.7141    1.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6934   -1.3363   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -0.4660   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733    0.8692   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0920    1.7760   -0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575    3.0270   -1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2225    3.4256   -2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    4.6788   -3.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0137    2.5742   -3.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4787    2.9831   -4.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2777    2.1820   -5.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3201    1.3373   -2.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981    5.9429    4.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2540    7.1227    3.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    7.1838    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    8.3602    3.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2887    5.0515    3.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    5.5585    4.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    4.2163    4.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811    3.9772    4.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    2.6579    4.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    4.1304    4.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    2.5122    5.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.3825    5.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758    0.0694    6.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5448   -0.7365    4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383   -1.5795    4.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310   -0.3158    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416    0.7281    2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321   -2.3111    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.3570    2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -0.0237   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0920    0.5243    0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2456   -1.9213   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -0.5633   -1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.2650    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1145   -2.7172    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.7434   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144   -4.2969   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -4.7062    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0765   -6.0888    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287   -7.4962    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697   -8.4696   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134   -6.2698   -5.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -5.2806   -4.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7941   -6.9221   -4.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7455   -5.4279   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -2.2965   -0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1889   -0.8015   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612    1.4181    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    3.6646   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800    5.3632   -2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6381    2.8062   -6.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1693    1.8427   -4.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    1.2961   -5.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9411    0.6662   -3.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614    5.9337    4.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217    8.0596    3.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    9.2387    3.3337 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  2  3
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 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  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
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 15 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  2  0
  5 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48  3  1  0
 32 24  1  0
 45 37  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  4 53  1  0
  6 54  1  0
  7 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
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 22 72  1  0
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 25 74  1  0
 26 75  1  0
 28 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 39 84  1  0
 41 85  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  0
 46 90  1  0
 47 91  1  0
 49 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{3-[N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propyl}-3-(4-hydroxy-3-methoxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₃₇H₄₃N₃O₉

Average Molecular Weight

673.763

Monoisotopic Molecular Weight

673.299929977

IUPAC Name

3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

Traditional Name

3-(4-hydroxy-3-methoxyphenyl)-N-{3-[3-(4-hydroxy-3-methoxyphenyl)-N-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(O)C(OC)=C2)C(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)

InChI Key

KMJWIBDYGUTEFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

an amide (CPD-12214 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304519)

Herbs and Spices (FooDB: FOOD00866)

Nut

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

Fruit

Pome

Drupe

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

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
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)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

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

Citrus

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

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

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

Root vegetable

Cabbage

Leaf vegetable

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

Mushroom

Tuber

Onion-family vegetable

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

Other vegetable

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

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

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

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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

Gourd

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

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	4.2	ALOGPS
logP	3.79	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	0.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.89 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	190 m³·mol⁻¹	ChemAxon
Polarizability	74.59 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
AllCCS	[M+H]+	256.911	32859911
AllCCS	[M+H-H2O]+	256.145	32859911
AllCCS	[M+Na]+	257.768	32859911
AllCCS	[M+NH4]+	257.582	32859911
AllCCS	[M-H]-	242.42	32859911
AllCCS	[M+Na-2H]-	245.933	32859911
AllCCS	[M+HCOO]-	249.896	32859911
DeepCCS	[M+H]+	242.079	30932474
DeepCCS	[M-H]-	239.878	30932474
DeepCCS	[M-2H]-	273.117	30932474
DeepCCS	[M+Na]+	247.82	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.9046 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2822.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	154.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	226.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	135.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	624.2 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	447.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	371.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1235.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	560.6 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	1448.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	374.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	414.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	308.7 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	8.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 10V, Positive-QTOF	splash10-00dj-0413918000-4764f03b83d6023f152f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 20V, Positive-QTOF	splash10-00dj-0329402000-2a6b3fdc3c455c865c9c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 40V, Positive-QTOF	splash10-05fs-2329011000-177413158eef631e492c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 10V, Negative-QTOF	splash10-00di-0100209000-62fd6040a155be34ed97	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 20V, Negative-QTOF	splash10-007w-0200935000-011538f6776d0f4ed6ba	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 40V, Negative-QTOF	splash10-002f-1631922000-d868abaa81bb0c16e396	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 10V, Positive-QTOF	splash10-00di-0100209000-fb2672abc1b0bce7ca66	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 20V, Positive-QTOF	splash10-006t-0710739000-3013889cbb657992ad9a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 40V, Positive-QTOF	splash10-006t-1927221000-e665001dbc06d015740c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 10V, Negative-QTOF	splash10-00di-0200219000-bf9a42a5c12137e78ec7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 20V, Negative-QTOF	splash10-000i-0910432000-57ca201108cf41fa7699	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - triferuloyl spermidine 40V, Negative-QTOF	splash10-0fep-1820920000-aa0f393f720a4f45ab14	2021-10-21	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

FDB031228

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75144490

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

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

Showing metabocard for triferuloyl spermidine (HMDB0304519)

MOL for HMDB0304519 (triferuloyl spermidine)

3D MOL for HMDB0304519 (triferuloyl spermidine)

3D SDF for HMDB0304519 (triferuloyl spermidine)

3D-SDF for HMDB0304519 (triferuloyl spermidine)

PDB for HMDB0304519 (triferuloyl spermidine)

3D PDB for HMDB0304519 (triferuloyl spermidine)

SMILES for HMDB0304519 (triferuloyl spermidine)

INCHI for HMDB0304519 (triferuloyl spermidine)

Structure for HMDB0304519 (triferuloyl spermidine)

3D Structure for HMDB0304519 (triferuloyl spermidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra