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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:34:23 UTC

Update Date

2022-03-07 02:52:24 UTC

HMDB ID

HMDB0030044

Secondary Accession Numbers

HMDB30044

Metabolite Identification

Common Name

Neriantogenin

Description

Neriantogenin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review a small amount of articles have been published on Neriantogenin.

Structure

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

  Mrv0541 05061304592D          

 27 31  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0030044
     RDKit          3D
Neriantogenin
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.3891    1.3442    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.1114    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.3622   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.7481   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.4301    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -0.9054    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.3098    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.5607    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -0.2962    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.7812   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.2987   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0339   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.1657   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.6153   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.6044   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.0446    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.8315    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.1952    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -2.8096    2.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -1.9090    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.6622    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.1378   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.0926   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    1.1699   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    2.1893   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -0.0775   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.9157   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    2.2312    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.4947    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    1.3196    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.1640   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.5625   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.0841   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    1.8159   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1759    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.6941   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.2361    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.4665    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.9811    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -2.2802    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.2120    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.2103    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.6151   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.1988   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.6186   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.1977   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.1936   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.3762   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.3807   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    2.1097    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3192    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.7637   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.5036    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -2.8358    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -2.0978    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.6710    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    1.9514   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.7568   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370   -1.3644    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 17  2  1  0
 27 22  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 27 58  1  0
 27 59  1  0
M  END

  Mrv0541 05061304592D          

 27 31  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030044

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3

> <INCHI_KEY>
LOUCJBIZSPLEFL-UHFFFAOYSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.4978

> <EXACT_MASS>
372.230059512

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.664349075555165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.5902638036666668

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321113367

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.253680795144479

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8449337835056282

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.47799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030044
     RDKit          3D
Neriantogenin
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.3891    1.3442    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.1114    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.3622   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.7481   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.4301    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -0.9054    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.3098    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.5607    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -0.2962    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.7812   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.2987   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0339   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.1657   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.6153   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.6044   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.0446    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.8315    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.1952    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -2.8096    2.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -1.9090    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.6622    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.1378   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.0926   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    1.1699   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    2.1893   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -0.0775   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.9157   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    2.2312    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.4947    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    1.3196    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.1640   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.5625   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.0841   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    1.8159   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1759    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.6941   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.2361    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.4665    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.9811    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -2.2802    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.2120    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.2103    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.6151   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.1988   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.6186   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.1977   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.1936   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.3762   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.3807   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    2.1097    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3192    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.7637   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.5036    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -2.8358    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -2.0978    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.6710    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    1.9514   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.7568   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370   -1.3644    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 17  2  1  0
 27 22  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 27 58  1  0
 27 59  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       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.820  -2.079   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4   14                                                       
CONECT    4    3   16                                                       
CONECT    5    7   15                                                       
CONECT    6    8   17                                                       
CONECT    7    5   22                                                       
CONECT    8    6   23                                                       
CONECT    9   13   20                                                       
CONECT   10   14   15                                                       
CONECT   11   18   19                                                       
CONECT   12   13   27                                                       
CONECT   13    9   12   18                                                  
CONECT   14    3   10   22                                                  
CONECT   15    5   10   24                                                  
CONECT   16    4   17   21                                                  
CONECT   17    6   16   22                                                  
CONECT   18   11   13   23                                                  
CONECT   19   11   21   25                                                  
CONECT   20    9   26   27                                                  
CONECT   21   16   19   23                                                  
CONECT   22    1    7   14   17                                             
CONECT   23    2    8   18   21                                             
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0030044
HETATM    1  C1  UNL     1      -2.389   1.344   1.108  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.040   0.111   0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.483   0.362  -1.034  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.057   0.748  -1.114  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.729   0.430   0.166  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.261  -0.905   0.607  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.114  -1.310   1.818  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.470  -1.561   1.255  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.091  -0.296   0.708  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.279  -0.781  -0.107  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.980   0.299  -0.844  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.871   1.034  -0.049  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.017   1.166  -1.592  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.585   0.615  -1.506  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.183   0.604  -0.022  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.522   2.045   0.422  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.160  -0.831   1.122  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.751  -2.195   0.997  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.838  -2.810   2.242  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.122  -1.909   0.536  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.300  -0.662   0.173  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.601  -0.138  -0.329  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.868   1.093  -0.713  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.267   1.170  -1.131  1.00  0.00           C  
HETATM   25  O3  UNL     1      -6.881   2.189  -1.561  1.00  0.00           O  
HETATM   26  O4  UNL     1      -6.833  -0.078  -0.979  1.00  0.00           O  
HETATM   27  C23 UNL     1      -5.852  -0.916  -0.490  1.00  0.00           C  
HETATM   28  H1  UNL     1      -2.138   2.231   0.464  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.767   1.495   2.015  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.434   1.320   1.433  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.083   1.164  -1.507  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.721  -0.563  -1.640  1.00  0.00           H  
HETATM   33  H6  UNL     1       0.421   0.084  -1.895  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.118   1.816  -1.334  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.332   1.176   0.917  1.00  0.00           H  
HETATM   36  H9  UNL     1       0.351  -1.694  -0.166  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.706  -2.236   2.248  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.104  -0.467   2.525  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.183  -1.981   2.006  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.388  -2.280   0.412  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.554   0.212   1.607  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.013  -1.210   0.638  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.979  -1.615  -0.752  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.631  -0.199  -1.619  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.374   1.619  -0.698  1.00  0.00           H  
HETATM   46  H19 UNL     1       4.230   1.198  -2.701  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.087   2.194  -1.236  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.567  -0.376  -1.952  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.979   1.381  -2.067  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.512   2.110   0.866  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.793   2.319   1.240  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.320   2.764  -0.392  1.00  0.00           H  
HETATM   53  H26 UNL     1      -1.159  -0.504   2.176  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.262  -2.836   0.250  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.898  -2.098   2.912  1.00  0.00           H  
HETATM   56  H29 UNL     1      -3.900  -2.671   0.505  1.00  0.00           H  
HETATM   57  H30 UNL     1      -4.176   1.951  -0.733  1.00  0.00           H  
HETATM   58  H31 UNL     1      -5.626  -1.757  -1.202  1.00  0.00           H  
HETATM   59  H32 UNL     1      -6.137  -1.364   0.487  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   17   21
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   15   35
CONECT    6    7   17   36
CONECT    7    8   37   38
CONECT    8    9   39   40
CONECT    9   10   15   41
CONECT   10   11   42   43
CONECT   11   12   13   44
CONECT   12   45
CONECT   13   14   46   47
CONECT   14   15   48   49
CONECT   15   16
CONECT   16   50   51   52
CONECT   17   18   53
CONECT   18   19   20   54
CONECT   19   55
CONECT   20   21   21   56
CONECT   21   22
CONECT   22   23   23   27
CONECT   23   24   57
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   58   59
END

HMDB0030044
     RDKit          3D
Neriantogenin
 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.3891    1.3442    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396    0.1114    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831    0.3622   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.7481   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.4301    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606   -0.9054    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.3098    1.8180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.5607    1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913   -0.2962    0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -0.7812   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798    0.2987   -0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    1.0339   -0.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.1657   -1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849    0.6153   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1828    0.6044   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    2.0446    0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599   -0.8315    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -2.1952    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -2.8096    2.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -1.9090    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002   -0.6622    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6010   -0.1378   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681    1.0926   -0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2670    1.1699   -1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    2.1893   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8331   -0.0775   -0.9788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -0.9157   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    2.2312    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7671    1.4947    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    1.3196    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828    1.1640   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209   -0.5625   -1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    0.0841   -1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181    1.8159   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    1.1759    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511   -1.6941   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -2.2361    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.4665    2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829   -1.9811    2.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -2.2802    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    0.2120    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128   -1.2103    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -1.6151   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306   -0.1988   -1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.6186   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304    1.1977   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0870    2.1936   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.3762   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786    1.3807   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    2.1097    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    2.3192    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    2.7637   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.5036    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -2.8358    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978   -2.0978    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -2.6710    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    1.9514   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262   -1.7568   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1370   -1.3644    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 17  2  1  0
 27 22  1  0
 21  2  1  0
 15  5  1  0
 15  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 23 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Weight

372.4978

Monoisotopic Molecular Weight

372.230059512

IUPAC Name

4-{5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{5,12-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3

InChI Key

LOUCJBIZSPLEFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Androgen-skeleton
Androstane-skeleton
3-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030044)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030044)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030044)

Source

Endogenous

Endogenous (HMDB: HMDB0030044)

Animal

Animal (HMDB: HMDB0030044)

Exogenous

Food

Food (HMDB: HMDB0030044)

Exogenous (HMDB: HMDB0030044)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030044)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030044)

Lipid metabolism pathway (HMDB: HMDB0030044)

Cellular process

Cell signaling (HMDB: HMDB0030044)

Biochemical process

Lipid transport (HMDB: HMDB0030044)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030044)

Molecular messenger

Signaling molecule (HMDB: HMDB0030044)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030044)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 - 259 °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	0.024 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.59	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.25	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.48 m³·mol⁻¹	ChemAxon
Polarizability	42.66 Å³	ChemAxon
Number of Rings	5	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]+	186.633	31661259
DarkChem	[M-H]-	183.312	31661259
DeepCCS	[M-2H]-	221.396	30932474
DeepCCS	[M+Na]+	197.687	30932474
AllCCS	[M+H]+	194.8	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	197.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neriantogenin	CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1	3260.2	Standard polar	33892256
Neriantogenin	CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1	3271.9	Standard non polar	33892256
Neriantogenin	CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1	3770.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Neriantogenin,1TMS,isomer #1	CC12CCC3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1C(O)C=C2C1=CC(=O)OC1	3306.3	Semi standard non polar	33892256
Neriantogenin,1TMS,isomer #2	CC12CCC3C(CCC4CC(O)CCC43C)C1C(O[Si](C)(C)C)C=C2C1=CC(=O)OC1	3335.5	Semi standard non polar	33892256
Neriantogenin,2TMS,isomer #1	CC12CCC3C(CCC4CC(O[Si](C)(C)C)CCC43C)C1C(O[Si](C)(C)C)C=C2C1=CC(=O)OC1	3329.2	Semi standard non polar	33892256
Neriantogenin,1TBDMS,isomer #1	CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1C(O)C=C2C1=CC(=O)OC1	3548.1	Semi standard non polar	33892256
Neriantogenin,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(O)CCC43C)C1C(O[Si](C)(C)C(C)(C)C)C=C2C1=CC(=O)OC1	3581.9	Semi standard non polar	33892256
Neriantogenin,2TBDMS,isomer #1	CC12CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1C(O[Si](C)(C)C(C)(C)C)C=C2C1=CC(=O)OC1	3755.8	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 - Neriantogenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-0319000000-671f223d598886d39c97	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neriantogenin GC-MS (2 TMS) - 70eV, Positive	splash10-0udi-4134890000-c3f7e96b1cca62e16368	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neriantogenin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neriantogenin 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 - Neriantogenin 10V, Positive-QTOF	splash10-0abi-0019000000-7b212fa4cfdb9456464a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 20V, Positive-QTOF	splash10-0c0a-0049000000-6af50b623751e5c754fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 40V, Positive-QTOF	splash10-0730-2498000000-3afe2fe4cd3f43d31df4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 10V, Negative-QTOF	splash10-00di-0009000000-1f34e359413eebba1865	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 20V, Negative-QTOF	splash10-0fmi-1009000000-be5813d4175fc1d5eff1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 40V, Negative-QTOF	splash10-00bl-4039000000-9e40cb5cec6438160e45	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 10V, Negative-QTOF	splash10-00di-0009000000-7821d317d0c3d377d735	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 20V, Negative-QTOF	splash10-00di-0009000000-f4a3ac8cf9a53c731870	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 40V, Negative-QTOF	splash10-0006-3019000000-e51440ed28398cece37a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 10V, Positive-QTOF	splash10-05fr-0009000000-3a3e22959378e76ee3fa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 20V, Positive-QTOF	splash10-0a4r-0019000000-1d44a2799e50e05f6548	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neriantogenin 40V, Positive-QTOF	splash10-007n-5591000000-eaddcbb3cb6d4c14eb24	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB001347

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12313294

PDB ID

Not Available

ChEBI ID

174957

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Neriantogenin (HMDB0030044)

MOL for HMDB0030044 (Neriantogenin)

3D MOL for HMDB0030044 (Neriantogenin)

3D SDF for HMDB0030044 (Neriantogenin)

3D-SDF for HMDB0030044 (Neriantogenin)

PDB for HMDB0030044 (Neriantogenin)

3D PDB for HMDB0030044 (Neriantogenin)

SMILES for HMDB0030044 (Neriantogenin)

INCHI for HMDB0030044 (Neriantogenin)

Structure for HMDB0030044 (Neriantogenin)

3D Structure for HMDB0030044 (Neriantogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra