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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:04 UTC

Update Date

2022-03-07 02:53:12 UTC

HMDB ID

HMDB0031993

Secondary Accession Numbers

HMDB31993

Metabolite Identification

Common Name

Glyurallin A

Description

Glyurallin A, also known as arizonicanol e, belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Based on a literature review a significant number of articles have been published on Glyurallin A.

Structure

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


  Mrv0541 05061306172D          

 26 29  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
M  END

HMDB0031993
     RDKit          3D
Glyurallin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1404    1.0771    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.2738    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.6971    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.1297   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1219    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.2850    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.7537    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.1706    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.2149    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.5359   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.9721   -1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.5242   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.1039   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    0.6967   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.2248   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.2152    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.5384    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.0366    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -1.2919    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.7925    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -1.0390   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.5439   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.3013   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1939   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6211   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.0660   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    2.0355    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2113    3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    0.5132    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.8309    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.4035    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.9911    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    1.1226    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -0.3038    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.3136   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -2.5598    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -2.7685    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -2.3308    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.9988   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.8516   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.2431    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.9684    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.2422   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -0.3427   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.2921   -3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3536   -3.0736 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 14  3  1  0
 24 15  2  0
 26 13  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
M  END


  Mrv0541 05061306172D          

 26 29  0  0  0  0            999 V2000
    7.8559   -3.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2850   -3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7559   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823   -2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0322   -3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   -2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6743   -1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033   -2.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2450   -2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -1.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  6  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  9  2  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 14  2  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 20  1  0  0  0  0
 25 10  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031993

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,22-23H,6,10H2,1-3H3

> <INCHI_KEY>
AEAIWNGAMDGGNB-UHFFFAOYSA-N

> <FORMULA>
C21H20O5

> <MOLECULAR_WEIGHT>
352.3805

> <EXACT_MASS>
352.13107375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61237162212687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-5,14-diol

> <ALOGPS_LOGP>
3.86

> <JCHEM_LOGP>
4.256916828333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.309507521338775

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.672708838588653

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3582653767082697

> <JCHEM_POLAR_SURFACE_AREA>
72.06

> <JCHEM_REFRACTIVITY>
99.5984

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031993
     RDKit          3D
Glyurallin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1404    1.0771    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.2738    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.6971    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.1297   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1219    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.2850    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.7537    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.1706    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.2149    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.5359   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.9721   -1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.5242   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.1039   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    0.6967   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.2248   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.2152    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.5384    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.0366    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -1.2919    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.7925    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -1.0390   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.5439   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.3013   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1939   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6211   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.0660   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    2.0355    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2113    3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    0.5132    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.8309    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.4035    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.9911    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    1.1226    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -0.3038    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.3136   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -2.5598    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -2.7685    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -2.3308    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.9988   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.8516   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.2431    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.9684    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.2422   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -0.3427   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.2921   -3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3536   -3.0736 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 14  3  1  0
 24 15  2  0
 26 13  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.664  -7.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.434  -8.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.132  -6.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.282  -6.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.985  -2.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.744  -6.258   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.353  -2.145   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.207  -5.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.747  -2.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.827  -1.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.127  -7.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.911  -4.389   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.649  -2.978   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.899  -4.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.135  -2.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.592  -3.595   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.576  -4.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.210  -2.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.517  -3.771   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.362  -5.059   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979  -3.859   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.457  -5.095   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.129  -3.507   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.669  -6.434   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.365  -1.108   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.016  -5.061   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   24                                                            
CONECT    4    6   11                                                       
CONECT    5    7   12                                                       
CONECT    6    4   14                                                       
CONECT    7    5   13                                                       
CONECT    8   12   17                                                       
CONECT    9   16   18                                                       
CONECT   10   15   25                                                       
CONECT   11    1    2    4                                                  
CONECT   12    5    8   22                                                  
CONECT   13    7   15   17                                                  
CONECT   14    6   16   20                                                  
CONECT   15   10   13   21                                                  
CONECT   16    9   14   23                                                  
CONECT   17    8   13   26                                                  
CONECT   18    9   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   14   19   24                                                  
CONECT   21   15   19   26                                                  
CONECT   22   12                                                            
CONECT   23   16                                                            
CONECT   24    3   20                                                       
CONECT   25   10   18                                                       
CONECT   26   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0031993
HETATM    1  C1  UNL     1       0.140   1.077   2.435  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.309   0.274   1.384  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.581   0.697   0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.858   1.130  -0.278  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.954   1.122   0.758  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.391  -0.285   0.919  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.596  -0.754   0.724  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.675   0.171   0.296  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.913  -2.215   0.923  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.059   1.536  -1.575  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.307   1.972  -1.985  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.027   1.524  -2.520  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.223   1.104  -2.177  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.407   0.697  -0.861  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.735   0.225  -0.459  1.00  0.00           C  
HETATM   16  O3  UNL     1       2.188  -0.215   0.703  1.00  0.00           O  
HETATM   17  C14 UNL     1       3.455  -0.538   0.616  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.406  -1.037   1.491  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.709  -1.292   1.119  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.652  -1.793   2.010  1.00  0.00           O  
HETATM   21  C17 UNL     1       6.097  -1.039  -0.200  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.163  -0.544  -1.080  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.874  -0.301  -0.676  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.757   0.194  -1.373  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.565   0.621  -2.758  1.00  0.00           C  
HETATM   26  O5  UNL     1       1.279   1.066  -3.047  1.00  0.00           O  
HETATM   27  H1  UNL     1       0.477   2.036   2.028  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.692   1.211   3.174  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.962   0.513   2.971  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.764   1.831   0.523  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.513   1.404   1.763  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.608  -0.991   1.236  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.629   1.123   0.879  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.652  -0.304   0.552  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.677   0.314  -0.791  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.482  -2.560   0.039  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.967  -2.768   1.063  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.527  -2.331   1.820  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.078   1.999  -1.375  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.220   1.852  -3.532  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.139  -1.243   2.518  1.00  0.00           H  
HETATM   42  H16 UNL     1       7.584  -1.968   1.719  1.00  0.00           H  
HETATM   43  H17 UNL     1       7.128  -1.242  -0.490  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.443  -0.343  -2.098  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.758  -0.292  -3.400  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.340   1.354  -3.074  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   10
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33   34   35
CONECT    9   36   37   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13   40
CONECT   13   14   14   26
CONECT   14   15
CONECT   15   16   24   24
CONECT   16   17
CONECT   17   18   18   23
CONECT   18   19   41
CONECT   19   20   21   21
CONECT   20   42
CONECT   21   22   43
CONECT   22   23   23   44
CONECT   23   24
CONECT   24   25
CONECT   25   26   45   46
END

HMDB0031993
     RDKit          3D
Glyurallin A
 46 49  0  0  0  0  0  0  0  0999 V2000
    0.1404    1.0771    2.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.2738    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811    0.6971    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8581    1.1297   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545    1.1219    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.2850    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5961   -0.7537    0.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6750    0.1706    0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9133   -2.2149    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0594    1.5359   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074    1.9721   -1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    1.5242   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.1039   -2.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    0.6967   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345    0.2248   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877   -0.2152    0.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.5384    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -1.0366    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7091   -1.2919    1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6523   -1.7925    2.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -1.0390   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634   -0.5439   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.3013   -0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7572    0.1939   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    0.6211   -2.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    1.0660   -3.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4768    2.0355    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    1.2113    3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615    0.5132    2.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.8309    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.4035    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.9911    1.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6294    1.1226    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6522   -0.3038    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6766    0.3136   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4817   -2.5598    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667   -2.7685    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274   -2.3308    1.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    1.9988   -1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195    1.8516   -3.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1390   -1.2431    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -1.9684    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1280   -1.2422   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427   -0.3427   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7579   -0.2921   -3.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397    1.3536   -3.0736 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
  7  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 14  3  1  0
 24 15  2  0
 26 13  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 12 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,10-Dihydroxy-9-methoxy-8-(1,1-dimethyl-2-propenyl)pterocarpan	HMDB
3,9-Dihydroxy-1-methoxy-2-prenylpterocarpene	HMDB
Arizonicanol e	HMDB

Chemical Formula

C₂₁H₂₀O₅

Average Molecular Weight

352.3805

Monoisotopic Molecular Weight

352.13107375

IUPAC Name

3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-5,14-diol

Traditional Name

3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene-5,14-diol

CAS Registry Number

213130-81-5

SMILES

COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2

InChI Identifier

InChI=1S/C21H20O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,22-23H,6,10H2,1-3H3

InChI Key

AEAIWNGAMDGGNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Furanoisoflavonoids

Direct Parent

Pterocarpans

Alternative Parents

Substituents

Pterocarpan
Benzopyran
1-benzopyran
Benzofuran
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Heteroaromatic compound
Furan
Oxacycle
Organoheterocyclic compound
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031993)
Cell membrane (HMDB: HMDB0031993)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031993)

Source

Endogenous

Endogenous (HMDB: HMDB0031993)

Plant

Plant (HMDB: HMDB0031993)

Exogenous

Food

Food (HMDB: HMDB0031993)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0031993)

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
Water Solubility	0.068 g/L	ALOGPS
logP	3.86	ALOGPS
logP	4.26	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.6 m³·mol⁻¹	ChemAxon
Polarizability	38.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	183.289	31661259
DarkChem	[M-H]-	185.843	31661259
DeepCCS	[M+H]+	188.353	30932474
DeepCCS	[M-H]-	185.995	30932474
DeepCCS	[M-2H]-	220.113	30932474
DeepCCS	[M+Na]+	195.91	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.0	32859911
AllCCS	[M+NH4]+	188.1	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	185.1	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.	9.39 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.35 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2378.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	304.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	159.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	672.6 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	539.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	102.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1293.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	584.2 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	1277.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	447.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	361.8 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

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glyurallin A	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2	4581.9	Standard polar	33892256
Glyurallin A	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2	3119.9	Standard non polar	33892256
Glyurallin A	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=C(O1)C=C(O)C=C2	3373.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glyurallin A,1TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C1=C(CO2)C2=CC=C(O)C=C2O1	3142.6	Semi standard non polar	33892256
Glyurallin A,1TMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=CC=C(O[Si](C)(C)C)C=C2O1	3193.4	Semi standard non polar	33892256
Glyurallin A,2TMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C)=CC2=C1C1=C(CO2)C2=CC=C(O[Si](C)(C)C)C=C2O1	3124.1	Semi standard non polar	33892256
Glyurallin A,1TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=C(CO2)C2=CC=C(O)C=C2O1	3362.8	Semi standard non polar	33892256
Glyurallin A,1TBDMS,isomer #2	COC1=C(CC=C(C)C)C(O)=CC2=C1C1=C(CO2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3412.8	Semi standard non polar	33892256
Glyurallin A,2TBDMS,isomer #1	COC1=C(CC=C(C)C)C(O[Si](C)(C)C(C)(C)C)=CC2=C1C1=C(CO2)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2O1	3517.8	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 - Glyurallin A GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-1129000000-d1826d4ea1cafe132a90	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyurallin A GC-MS (2 TMS) - 70eV, Positive	splash10-001i-1002900000-43ea2f5935c72346b810	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyurallin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glyurallin A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Glyurallin A 10V, Positive-QTOF	splash10-0udi-0009000000-4341afa67e07901f4027	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 20V, Positive-QTOF	splash10-0fr2-3159000000-ce001b1701f4f76e811a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 40V, Positive-QTOF	splash10-0671-4920000000-0a95facfbbd25a59ee7b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 10V, Negative-QTOF	splash10-0udi-0009000000-b59c840c92359154fb9b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 20V, Negative-QTOF	splash10-0ik9-0917000000-ead352d16eee11dbe68e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 40V, Negative-QTOF	splash10-02ha-0912000000-65b21437e9dedb38947d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 10V, Negative-QTOF	splash10-0udi-0009000000-05df88930ebcf3252a3c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 20V, Negative-QTOF	splash10-0udi-0019000000-549e805cba1fcec3b8a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 40V, Negative-QTOF	splash10-0002-1239000000-ee08db69497ae00d5f47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 10V, Positive-QTOF	splash10-0udi-0039000000-edb997193d6560580e91	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 20V, Positive-QTOF	splash10-0002-0093000000-e25198458a1364693833	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glyurallin A 40V, Positive-QTOF	splash10-0f8a-0195000000-f75f44ca8ab2b6782c82	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008686

KNApSAcK ID

C00018916

Chemspider ID

30776931

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15818598

PDB ID

Not Available

ChEBI ID

175509

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1829281

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Glyurallin A → 3,4,5-trihydroxy-6-{[5-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl]oxy}oxane-2-carboxylic acid	details
Glyurallin A → 3,4,5-trihydroxy-6-{[14-hydroxy-3-methoxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-5-yl]oxy}oxane-2-carboxylic acid	details

Showing metabocard for Glyurallin A (HMDB0031993)

MOL for HMDB0031993 (Glyurallin A)

3D MOL for HMDB0031993 (Glyurallin A)

3D SDF for HMDB0031993 (Glyurallin A)

3D-SDF for HMDB0031993 (Glyurallin A)

PDB for HMDB0031993 (Glyurallin A)

3D PDB for HMDB0031993 (Glyurallin A)

SMILES for HMDB0031993 (Glyurallin A)

INCHI for HMDB0031993 (Glyurallin A)

Structure for HMDB0031993 (Glyurallin A)

3D Structure for HMDB0031993 (Glyurallin A)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions