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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:14:00 UTC

Update Date

2022-03-07 02:56:18 UTC

HMDB ID

HMDB0039702

Secondary Accession Numbers

HMDB39702

Metabolite Identification

Common Name

Oryzalexin E

Description

Oryzalexin E belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. Oryzalexin E has been detected, but not quantified in, rice (Oryza sativa). This could make oryzalexin e a potential biomarker for the consumption of these foods. Oryzalexin E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Oryzalexin E.

Structure

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

HMDB0039702
     RDKit          3D
Oryzalexin E
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.8385    1.9797    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.2191    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.1855   -0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -1.0827    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.5635    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.5712    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.9578    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.2999    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2820    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513    0.3523    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.2996    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -0.9189    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    1.0203   -1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5814    0.6037   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.6676   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.5995   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.3052   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -1.6835   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.1606   -0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2526    1.1896   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.9467   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3819   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.9847    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.6021    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.6055   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.1733   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   -0.7431    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -2.1053    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8631    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -2.0711    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.6982    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -1.0028    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.5398    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.3577    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    0.7022    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    2.0508    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    1.8149    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.8659    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.1988   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7972    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1258   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.1750   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    1.5110   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.2288   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.2402   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.6303   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.6725   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.4325   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.9943   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.7074    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.8662   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -2.0091   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.5830   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0642   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22  3  1  0
 19  6  1  0
 17  9  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  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
M  END


  Mrv0541 02241216582D          

 23 25  0  0  0  0            999 V2000
   -1.5558   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -1.8005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5558   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -1.8005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413   -0.9755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1269   -0.5630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1269   -2.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -0.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    0.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8413   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -2.6255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -2.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.0870    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  6  0  0  0
  5 16  1  1  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  3 19  1  6  0  0  0
  7 20  1  1  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0039702

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1

> <INCHI_KEY>
RGLTYROISYBKIW-BDUQCRIQSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.4669

> <EXACT_MASS>
304.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.29205323312571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.641288608000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48929787129786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.018511598281091057

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.5072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039702
     RDKit          3D
Oryzalexin E
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.8385    1.9797    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.2191    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.1855   -0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -1.0827    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.5635    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.5712    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.9578    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.2999    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2820    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513    0.3523    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.2996    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -0.9189    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    1.0203   -1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5814    0.6037   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.6676   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.5995   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.3052   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -1.6835   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.1606   -0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2526    1.1896   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.9467   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3819   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.9847    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.6021    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.6055   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.1733   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   -0.7431    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -2.1053    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8631    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -2.0711    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.6982    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -1.0028    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.5398    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.3577    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    0.7022    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    2.0508    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    1.8149    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.8659    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.1988   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7972    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1258   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.1750   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    1.5110   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.2288   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.2402   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.6303   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.6725   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.4325   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.9943   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.7074    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.8662   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -2.0091   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.5830   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0642   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22  3  1  0
 19  6  1  0
 17  9  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  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 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      -2.904  -1.051   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.238  -1.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.238  -3.361   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.904  -4.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.570  -3.361   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.570  -1.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.237  -1.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.237  -4.131   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.097  -3.361   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.097  -1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.097   1.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.237   0.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.430  -1.051   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.430   0.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.570  -0.281   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.570  -4.901   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      -2.904  -5.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.238  -4.901   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.572  -4.131   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.237  -2.591   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.764   1.259   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.098   0.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.430   2.029   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   17   18                                             
CONECT    5    4    6    8   16                                             
CONECT    6    1    7    5   15                                             
CONECT    7    6   12   10   20                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14                                                       
CONECT   14   13   11   21   23                                             
CONECT   15    6                                                            
CONECT   16    5                                                            
CONECT   17    4                                                            
CONECT   18    4                                                            
CONECT   19    3                                                            
CONECT   20    7                                                            
CONECT   21   14   22                                                       
CONECT   22   21                                                            
CONECT   23   14                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0039702
HETATM    1  C1  UNL     1       3.838   1.980   1.167  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.050   1.219   0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.575  -0.186  -0.002  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.791  -1.083   0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.581  -0.563   1.010  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.260  -0.571   0.798  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.277  -0.958   1.839  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.042  -0.300   1.690  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.372   0.282   0.373  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.851   0.352   0.191  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.326   1.300   1.315  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.591  -0.919   0.382  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.286   1.020  -1.087  1.00  0.00           C  
HETATM   14  O1  UNL     1      -4.581   0.604  -1.398  1.00  0.00           O  
HETATM   15  C14 UNL     1      -2.429   0.668  -2.269  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.972   0.600  -1.968  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.630  -0.305  -0.798  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.047  -1.684  -1.169  1.00  0.00           C  
HETATM   19  C18 UNL     1       0.849  -0.161  -0.573  1.00  0.00           C  
HETATM   20  O2  UNL     1       1.253   1.190  -0.699  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.706  -0.947  -1.506  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.112  -0.382  -1.417  1.00  0.00           C  
HETATM   23  H1  UNL     1       4.209   2.985   1.195  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.288   1.602   2.008  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.604   1.606  -0.714  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.329  -1.173  -0.753  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.429  -0.743   1.021  1.00  0.00           H  
HETATM   28  H6  UNL     1       4.397  -2.105   0.465  1.00  0.00           H  
HETATM   29  H7  UNL     1       2.903  -0.863   2.011  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.160  -2.071   1.909  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.784  -0.698   2.819  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.811  -1.003   2.086  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.071   0.540   2.451  1.00  0.00           H  
HETATM   34  H12 UNL     1      -1.027   1.358   0.399  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.558   0.702   2.218  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.537   2.051   1.539  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.256   1.815   1.002  1.00  0.00           H  
HETATM   38  H16 UNL     1      -4.393  -0.866   1.178  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.176  -1.199  -0.544  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.993  -1.797   0.629  1.00  0.00           H  
HETATM   41  H19 UNL     1      -3.327   2.126  -0.982  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.273   1.175  -0.986  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.560   1.511  -3.010  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.807  -0.229  -2.812  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.453   0.240  -2.882  1.00  0.00           H  
HETATM   46  H24 UNL     1      -0.623   1.630  -1.721  1.00  0.00           H  
HETATM   47  H25 UNL     1      -2.066  -1.672  -1.581  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.907  -2.433  -0.361  1.00  0.00           H  
HETATM   49  H27 UNL     1      -0.390  -1.994  -2.028  1.00  0.00           H  
HETATM   50  H28 UNL     1       0.981   1.707   0.105  1.00  0.00           H  
HETATM   51  H29 UNL     1       1.418  -0.866  -2.570  1.00  0.00           H  
HETATM   52  H30 UNL     1       1.707  -2.009  -1.168  1.00  0.00           H  
HETATM   53  H31 UNL     1       3.093   0.583  -1.986  1.00  0.00           H  
HETATM   54  H32 UNL     1       3.764  -1.064  -2.002  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   19
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   17   34
CONECT   10   11   12   13
CONECT   11   35   36   37
CONECT   12   38   39   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   19
CONECT   18   47   48   49
CONECT   19   20   21
CONECT   20   50
CONECT   21   22   51   52
CONECT   22   53   54
END

HMDB0039702
     RDKit          3D
Oryzalexin E
 54 56  0  0  0  0  0  0  0  0999 V2000
    3.8385    1.9797    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500    1.2191    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -0.1855   -0.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7910   -1.0827    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -0.5635    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.5712    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2772   -0.9578    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.2999    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.2820    0.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8513    0.3523    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264    1.2996    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910   -0.9189    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    1.0203   -1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5814    0.6037   -1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.6676   -2.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9720    0.5995   -1.9681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304   -0.3052   -0.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -1.6835   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.1606   -0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2526    1.1896   -0.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.9467   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.3819   -1.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092    2.9847    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    1.6021    2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    1.6055   -0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -1.1733   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294   -0.7431    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -2.1053    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -0.8631    2.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598   -2.0711    1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.6982    2.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -1.0028    2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.5398    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    1.3577    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    0.7022    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    2.0508    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2563    1.8149    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3928   -0.8659    1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1764   -1.1988   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.7972    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268    2.1258   -0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2734    1.1750   -0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    1.5110   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -0.2288   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    0.2402   -2.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    1.6303   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -1.6725   -1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067   -2.4325   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901   -1.9943   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811    1.7074    0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -0.8662   -2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074   -2.0091   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.5830   -1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0642   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22  3  1  0
 19  6  1  0
 17  9  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  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  1
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 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,9beta-Dihydroxy-ent-sandaracopimaradiene	ChEBI
ent-Sandaracopimaradien-3alpha,7beta-diol	ChEBI
3a,9b-Dihydroxy-ent-sandaracopimaradiene	Generator
3Α,9β-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,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthrene-2,4b-diol

Traditional Name

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

CAS Registry Number

150943-96-7

SMILES

[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C

InChI Identifier

InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1

InChI Key

RGLTYROISYBKIW-BDUQCRIQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
Tertiary alcohol
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:78259 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039702)

Source

Endogenous

Endogenous (HMDB: HMDB0039702)

Plant

Poaceae (HMDB: HMDB0039702)

Exogenous

Food

Food (HMDB: HMDB0039702)

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Exogenous (HMDB: HMDB0039702)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0039702)

Role

Biological role

Energy source (HMDB: HMDB0039702)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039702)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	123 - 124 °C	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	0.0097 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.019	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	91.51 m³·mol⁻¹	ChemAxon
Polarizability	36.29 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
DarkChem	[M+H]+	172.897	31661259
DarkChem	[M-H]-	169.924	31661259
DeepCCS	[M-2H]-	215.644	30932474
DeepCCS	[M+Na]+	190.64	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.2	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	181.9	32859911
AllCCS	[M-H]-	183.7	32859911
AllCCS	[M+Na-2H]-	184.3	32859911
AllCCS	[M+HCOO]-	185.0	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.	6.98 minutes	32390414
Predicted by Siyang on May 30, 2022	17.1715 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.36 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	30.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2786.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	393.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	190.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	347.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	790.3 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	809.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1413.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	508.7 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	1593.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	534.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	521.2 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oryzalexin E	[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C	2793.8	Standard polar	33892256
Oryzalexin E	[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C	2304.0	Standard non polar	33892256
Oryzalexin E	[H][C@]12CCC3=C[C@@](C)(CC[C@@]3(O)[C@]1(C)CC[C@@H](O)C2(C)C)C=C	2404.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oryzalexin E,1TMS,isomer #1	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@]2(O[Si](C)(C)C)CC1	2402.8	Semi standard non polar	33892256
Oryzalexin E,1TMS,isomer #2	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C)CC[C@@]3(C)[C@]2(O)CC1	2402.1	Semi standard non polar	33892256
Oryzalexin E,2TMS,isomer #1	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C)CC[C@@]3(C)[C@]2(O[Si](C)(C)C)CC1	2384.1	Semi standard non polar	33892256
Oryzalexin E,1TBDMS,isomer #1	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@]2(O[Si](C)(C)C(C)(C)C)CC1	2634.9	Semi standard non polar	33892256
Oryzalexin E,1TBDMS,isomer #2	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)[C@]2(O)CC1	2662.2	Semi standard non polar	33892256
Oryzalexin E,2TBDMS,isomer #1	C=C[C@@]1(C)C=C2CC[C@@H]3C(C)(C)[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@]3(C)[C@]2(O[Si](C)(C)C(C)(C)C)CC1	2831.0	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 - Oryzalexin E GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0690000000-f5370294d497f51a221f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalexin E GC-MS (2 TMS) - 70eV, Positive	splash10-003r-7053900000-647da576f4de0583fcc2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oryzalexin E 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 - Oryzalexin E 10V, Positive-QTOF	splash10-052r-0092000000-24eb84409ea59729c425	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 20V, Positive-QTOF	splash10-05n0-6291000000-b1aa0995efc8649a656f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 40V, Positive-QTOF	splash10-0udi-9130000000-d6c3dd4714c155fd19bd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 10V, Negative-QTOF	splash10-0udi-0049000000-adca20b041c892561103	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 20V, Negative-QTOF	splash10-0udr-0097000000-1e9e9416d4f667152ee0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 40V, Negative-QTOF	splash10-0fe0-2090000000-b963004147828af19ec7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 10V, Negative-QTOF	splash10-0udi-0009000000-f9d10b76ade80bd401ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 20V, Negative-QTOF	splash10-0udi-0019000000-97dc9de2ef2dab255fc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 40V, Negative-QTOF	splash10-0udi-1029000000-02a4e499444e8891ce43	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 10V, Positive-QTOF	splash10-0ap0-0093000000-007a2a1ef25dcc9f8415	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 20V, Positive-QTOF	splash10-052r-0692000000-362a90923765bfcd7c43	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oryzalexin E 40V, Positive-QTOF	splash10-000i-5790000000-4f838ce109643df337ff	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB019331

KNApSAcK ID

C00034093

Chemspider ID

30777361

KEGG Compound ID

Not Available

BioCyc ID

CPD-16611

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86289490

PDB ID

Not Available

ChEBI ID

78259

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

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

Showing metabocard for Oryzalexin E (HMDB0039702)

MOL for HMDB0039702 (Oryzalexin E)

3D MOL for HMDB0039702 (Oryzalexin E)

3D SDF for HMDB0039702 (Oryzalexin E)

3D-SDF for HMDB0039702 (Oryzalexin E)

PDB for HMDB0039702 (Oryzalexin E)

3D PDB for HMDB0039702 (Oryzalexin E)

SMILES for HMDB0039702 (Oryzalexin E)

INCHI for HMDB0039702 (Oryzalexin E)

Structure for HMDB0039702 (Oryzalexin E)

3D Structure for HMDB0039702 (Oryzalexin E)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra