Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 06:35:37 UTC

Update Date

2021-09-23 06:35:37 UTC

HMDB ID

HMDB0302102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oryzalexin D

Description

Oryzalexin d, also known as 3alpha,7beta-dihydroxy-ent-sandaracopimaradiene or ent-sandaracopimaradien-3alpha,7beta-diol, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Oryzalexin d is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Oryzalexin d can be found in rice, which makes oryzalexin d a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302102
     RDKit          3D
Oryzalexin D
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.2661   -1.6157    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -0.5674    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.0353    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8233    0.6304   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.0190   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.8621    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.0482   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3705   -2.8234    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.7578   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4408    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0189   -0.1562   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.3264    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.0862   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.0798    0.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6074    1.5525   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.1321    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.0196   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.6577   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1300    0.4932   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.4424    0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5489    1.5653    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.0934    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -2.0434   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -2.0500    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1625    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.4898   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.7090   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.1008   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.0028   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.6900   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.6364    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7909   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.5503   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.5820    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -2.1292   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.6379    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -1.0245    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -0.1929   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.9324   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.9066   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.7981    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    1.0711    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    2.2393    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    3.1250    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.7662    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.4086   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.4931   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.2285   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.2006   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.3002    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.3717    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.9962   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.9610    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.6622    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  6
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  1
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END


  Mrv0541 02241220542D          

 24 26  0  0  0  0            999 V2000
    2.8763   -0.0688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8764    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    1.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4033    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9335    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    1.1687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4474    0.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7329    1.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    0.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6960   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.0688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619   -0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3456   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474    1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    0.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  6  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 21  1  6  0  0  0
 17 22  1  1  0  0  0
 10 23  1  1  0  0  0
  1 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0302102

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](C)(C=C)C=C1[C@@H](O)C[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1

> <INCHI_KEY>
HRWWBCRSPUEXDM-XTMWUNHTSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.310871680342885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-diol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.413869845999999

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48935656994229

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.938494712210797

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6380992358736782

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.64859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302102
     RDKit          3D
Oryzalexin D
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.2661   -1.6157    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -0.5674    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.0353    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8233    0.6304   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.0190   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.8621    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.0482   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3705   -2.8234    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.7578   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4408    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0189   -0.1562   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.3264    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.0862   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.0798    0.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6074    1.5525   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.1321    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.0196   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.6577   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1300    0.4932   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.4424    0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5489    1.5653    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.0934    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -2.0434   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -2.0500    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1625    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.4898   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.7090   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.1008   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.0028   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.6900   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.6364    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7909   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.5503   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.5820    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -2.1292   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.6379    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -1.0245    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -0.1929   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.9324   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.9066   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.7981    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    1.0711    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    2.2393    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    3.1250    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.7662    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.4086   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.4931   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.2285   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.2006   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.3002    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.3717    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.9962   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.9610    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.6622    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  6
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  1
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       5.369  -0.128   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.369   1.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.703   2.182   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.703   3.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.219   3.454   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.209   4.634   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.230   5.169   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.369   4.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.036   3.722   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.036   2.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.702   1.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.368   2.182   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.034   1.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.035  -0.128   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.299  -0.898   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.368  -0.898   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.702  -0.128   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.036  -0.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.645  -2.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.091  -2.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.702   2.952   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.702  -1.668   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.036   0.642   0.000  0.00  0.00           H+0
HETATM   24  O   UNK     0       6.703  -0.898   0.000  0.00  0.00           O+0
CONECT    1    2   18   24                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7    8                                             
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   23                                             
CONECT   11   10   12   17   21                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19   20                                             
CONECT   17   16   11   18   22                                             
CONECT   18   17    1                                                       
CONECT   19   16                                                            
CONECT   20   16                                                            
CONECT   21   11                                                            
CONECT   22   17                                                            
CONECT   23   10                                                            
CONECT   24    1                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0302102
HETATM    1  C1  UNL     1       5.266  -1.616   0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.684  -0.567   0.760  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.479   0.035   0.162  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.823   0.630  -1.175  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.455  -1.019  -0.008  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.155  -0.862   0.204  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.293  -2.048  -0.024  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.370  -2.823   1.151  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.107  -1.758  -0.429  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.590  -0.441   0.160  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.019  -0.156  -0.110  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.826  -1.326   0.474  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.382  -0.086  -1.565  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.441   1.080   0.590  1.00  0.00           C  
HETATM   15  O2  UNL     1      -4.607   1.552  -0.056  1.00  0.00           O  
HETATM   16  C14 UNL     1      -2.418   2.132   0.753  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.215   2.020  -0.116  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.643   0.658  -0.233  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.130   0.493  -1.665  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.593   0.442   0.650  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.549   1.565   0.591  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.903   1.093   1.078  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.864  -2.043  -0.701  1.00  0.00           H  
HETATM   24  H2  UNL     1       6.150  -2.050   0.648  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.111  -0.162   1.663  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.916   0.490  -1.394  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.549   1.709  -1.220  1.00  0.00           H  
HETATM   28  H6  UNL     1       3.301   0.101  -2.012  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.833  -2.003  -0.338  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.749  -2.690  -0.835  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.896  -3.636   1.033  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.248  -1.791  -1.525  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.760  -2.550  -0.005  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.503  -0.582   1.280  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.815  -2.129  -0.280  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.284  -1.638   1.408  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.863  -1.025   0.683  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.507  -0.193  -1.610  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.998  -0.932  -2.163  1.00  0.00           H  
HETATM   40  H18 UNL     1      -3.184   0.907  -2.024  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.803   0.798   1.624  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.407   1.071   0.295  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.051   2.239   1.814  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.898   3.125   0.535  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.465   2.766   0.250  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.509   2.409  -1.135  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.271   1.493  -1.957  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.910   0.228  -2.373  1.00  0.00           H  
HETATM   49  H27 UNL     1       0.732  -0.201  -1.703  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.271   0.300   1.702  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.236   2.372   1.302  1.00  0.00           H  
HETATM   52  H30 UNL     1       1.692   1.996  -0.417  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.589   1.961   1.075  1.00  0.00           H  
HETATM   54  H32 UNL     1       2.853   0.662   2.097  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4    5   22
CONECT    4   26   27   28
CONECT    5    6    6   29
CONECT    6    7   20
CONECT    7    8    9   30
CONECT    8   31
CONECT    9   10   32   33
CONECT   10   11   18   34
CONECT   11   12   13   14
CONECT   12   35   36   37
CONECT   13   38   39   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   43   44
CONECT   17   18   45   46
CONECT   18   19   20
CONECT   19   47   48   49
CONECT   20   21   50
CONECT   21   22   51   52
CONECT   22   53   54
END

HMDB0302102
     RDKit          3D
Oryzalexin D
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.2661   -1.6157    0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6841   -0.5674    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786    0.0353    0.1622 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8233    0.6304   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.0190   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.8621    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934   -2.0482   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3705   -2.8234    1.1513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -1.7578   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896   -0.4408    0.1603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0189   -0.1562   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -1.3264    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821   -0.0862   -1.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.0798    0.5905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6074    1.5525   -0.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    2.1321    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146    2.0196   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    0.6577   -0.2329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1300    0.4932   -1.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933    0.4424    0.6504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5489    1.5653    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.0934    1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -2.0434   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -2.0500    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1625    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156    0.4898   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.7090   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    0.1008   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328   -2.0028   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -2.6900   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -3.6364    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -1.7909   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -2.5503   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5029   -0.5820    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8147   -2.1292   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2840   -1.6379    1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8628   -1.0245    0.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -0.1929   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979   -0.9324   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    0.9066   -2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.7981    1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4072    1.0711    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    2.2393    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    3.1250    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    2.7662    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094    2.4086   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.4931   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102    0.2285   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.2006   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    0.3002    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    2.3717    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    1.9962   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.9610    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    0.6622    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  1
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22  3  1  0
 20  6  1  0
 18 10  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  6
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  1
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  1
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3alpha,7beta-Dihydroxy-ent-sandaracopimaradiene	ChEBI
ent-Sandaracopimaradien-3alpha,7beta-diol	ChEBI
3a,7b-Dihydroxy-ent-sandaracopimaradiene	Generator
3Α,7β-dihydroxy-ent-sandaracopimaradiene	Generator
ent-Sandaracopimaradien-3a,7b-diol	Generator
ent-Sandaracopimaradien-3α,7β-diol	Generator

Chemical Formula

C₂₀H₃₂O₂

Average Molecular Weight

304.4669

Monoisotopic Molecular Weight

304.240230268

IUPAC Name

(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,9-diol

Traditional Name

(2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@](C)(C=C)C=C1[C@@H](O)C[C@]1([H])C(C)(C)[C@H](O)CC[C@@]21C

InChI Identifier

InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1

InChI Key

HRWWBCRSPUEXDM-XTMWUNHTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Phenanthrene
Hydrophenanthrene
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

tricyclic diterpenoid (CHEBI:78256 )

Ontology

Not Available

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

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	3.66	ALOGPS
logP	3.41	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.94	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.65 m³·mol⁻¹	ChemAxon
Polarizability	36.31 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	178.776	32859911
AllCCS	[M+H-H2O]+	175.779	32859911
AllCCS	[M+Na]+	182.347	32859911
AllCCS	[M+NH4]+	181.55	32859911
AllCCS	[M-H]-	183.622	32859911
AllCCS	[M+Na-2H]-	184.164	32859911
AllCCS	[M+HCOO]-	184.898	32859911
DeepCCS	[M-2H]-	212.327	30932474
DeepCCS	[M+Na]+	187.181	30932474

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 - Oryzalexin D 10V, Positive-QTOF	splash10-052r-0092000000-a7a2782a0f4ee2bcf61b	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 20V, Positive-QTOF	splash10-05n0-3190000000-dbd7ad89ccbe95e093cb	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 40V, Positive-QTOF	splash10-0zfr-9070000000-a7a4ce9e18c9b8dbe180	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 10V, Negative-QTOF	splash10-0udi-0049000000-c414589d392935e0b2e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 20V, Negative-QTOF	splash10-0udr-0097000000-97ba0d0d4eec8f7cada5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 40V, Negative-QTOF	splash10-0fki-3090000000-8560cdbe6ba928c3c43d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 10V, Positive-QTOF	splash10-0a4i-0079000000-efb679c558be1586a5a6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 20V, Positive-QTOF	splash10-0a5i-3491000000-87a93813ec3bae71c0bb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 40V, Positive-QTOF	splash10-000m-9820000000-6c3990d393701d6c22aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 10V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 20V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin D 40V, Negative-QTOF	splash10-0udj-0089000000-7c46de12c936bd072d45	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

FDB001859

KNApSAcK ID

C00034092

Chemspider ID

31150507

KEGG Compound ID

Not Available

BioCyc ID

CPD-16612

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

78256

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 Oryzalexin D (HMDB0302102)

MOL for HMDB0302102 (Oryzalexin D)

3D MOL for HMDB0302102 (Oryzalexin D)

3D SDF for HMDB0302102 (Oryzalexin D)

3D-SDF for HMDB0302102 (Oryzalexin D)

PDB for HMDB0302102 (Oryzalexin D)

3D PDB for HMDB0302102 (Oryzalexin D)

SMILES for HMDB0302102 (Oryzalexin D)

INCHI for HMDB0302102 (Oryzalexin D)

Structure for HMDB0302102 (Oryzalexin D)

3D Structure for HMDB0302102 (Oryzalexin D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra