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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:31 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040993

Secondary Accession Numbers

HMDB40993

Metabolite Identification

Common Name

(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)

Description

(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate).

Structure

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


  Mrv0541 05061312182D          

 32 33  0  0  0  0            999 V2000
    7.9571   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    5.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    4.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444    1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 15  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  2  0  0  0  0
 29 24  2  0  0  0  0
 30 26  2  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0040993
     RDKit          3D
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-...
 72 73  0  0  0  0  0  0  0  0999 V2000
   -0.6880   -0.2782    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.8057    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.5183   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.7040   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8297   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.2633   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.1254   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    2.2625   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    1.0623   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    3.6356    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    3.9880   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6530   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -2.1143   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -2.4938   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -1.6999   -3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -3.9738   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.4523   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -2.4027   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -3.6024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -3.8955    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -3.3378   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.2272    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7466    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7760    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.6085    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    1.5214    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.0369    3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.9731    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.6641    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.5225    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.8310   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.6376    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    0.3357    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -0.4447    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.3150   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9625    4.3883    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    5.0602   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2270    3.4109   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.4878   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.0519   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.6669   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.3549   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.7771   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -2.3594   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.3393   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -4.5663   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -4.1376   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.4312   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.5263    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.2769   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -4.5136   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -4.7421    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.2108    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -3.0599    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -4.1194   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3208    3.6834    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.1476    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6776    3.3321    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    4.6271    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4832    3.5298   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -2.2944    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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  8  9  1  0
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  3 12  1  0
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 24 32  1  0
 32  2  1  0
 32 17  1  0
  1 33  1  0
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  3 35  1  0
  7 36  1  0
  9 37  1  0
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 32 72  1  0
M  END


  Mrv0541 05061312182D          

 32 33  0  0  0  0            999 V2000
    7.9571   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177    5.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026    4.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5513    0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    2.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5670    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9795    3.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    3.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    5.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1034    1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470    4.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449    4.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9594    2.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
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 16  7  2  0  0  0  0
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 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040993

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+

> <INCHI_KEY>
YTOWGNDHXAGFBR-SDNWHVSQSA-N

> <FORMULA>
C26H40O6

> <MOLECULAR_WEIGHT>
448.5922

> <EXACT_MASS>
448.282489012

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.17425424258215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1-hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.290455133999999

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.643617993723968

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.993705290362051

> <JCHEM_PKA_STRONGEST_BASIC>
-2.761415874485886

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
123.17599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxyethyl)-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040993
     RDKit          3D
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-...
 72 73  0  0  0  0  0  0  0  0999 V2000
   -0.6880   -0.2782    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.8057    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.5183   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.7040   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8297   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.2633   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.1254   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    2.2625   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    1.0623   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    3.6356    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    3.9880   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6530   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -2.1143   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -2.4938   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -1.6999   -3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -3.9738   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.4523   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -2.4027   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -3.6024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -3.8955    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -3.3378   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.2272    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7466    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7760    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.6085    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    1.5214    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.0369    3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.9731    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.6641    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.5225    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.8310   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.6376    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    0.3357    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -0.4447    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.3150   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.0527    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829    0.5538   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    1.4144   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    0.3413    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    3.6983    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    4.3883    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    5.0602   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6517    3.7497   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    3.4109   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.4878   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.0519   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.6669   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.3549   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.7771   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -2.3594   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.3393   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -4.5663   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -4.1376   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.4312   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.5263    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.2769   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -4.5136   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -4.7421    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.2108    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -3.0599    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -4.1194   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.9077    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    3.0625    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    3.6834    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.1476    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    4.7066    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    3.3321    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    4.6271    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    1.8828   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    2.6161   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    3.5298   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -2.2944    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 24 32  1  0
 32  2  1  0
 32 17  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 28 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 31 71  1  0
 32 72  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.853  -3.379   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.089   8.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.072   7.057   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.902  -0.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.590   3.725   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.443   2.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.980  10.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.884  -2.234   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.256   6.035   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.438   0.375   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.011   4.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.565   7.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.408  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.590   5.265   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.474   3.944   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.885   9.294   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.535   6.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.980   3.624   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.962   1.839   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.998   5.409   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.258   7.887   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.028   6.553   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.752   7.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.591   6.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.924   6.035   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.416   9.455   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      16.993   2.984   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.608   8.597   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.924   7.575   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      14.456   2.160   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.258   5.265   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   13                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6   15                                                            
CONECT    7   16                                                            
CONECT    8   17                                                            
CONECT    9    1   14                                                       
CONECT   10    2   15                                                       
CONECT   11   14   20                                                       
CONECT   12   18   19                                                       
CONECT   13    3    4   18                                                  
CONECT   14    5    9   11                                                  
CONECT   15    6   10   26                                                  
CONECT   16    7   19   21                                                  
CONECT   17    8   22   27                                                  
CONECT   18   12   13   23                                                  
CONECT   19   12   16   31                                                  
CONECT   20   11   28   31                                                  
CONECT   21   16   23   25                                                  
CONECT   22   17   23   24                                                  
CONECT   23   18   21   22                                                  
CONECT   24   22   25   29                                                  
CONECT   25   21   24   32                                                  
CONECT   26   15   30   32                                                  
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29   24                                                            
CONECT   30   26                                                            
CONECT   31   19   20                                                       
CONECT   32   25   26                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

COMPND    HMDB0040993
HETATM    1  C1  UNL     1      -0.688  -0.278   2.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.312  -0.806   1.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.146  -0.518  -0.122  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.818   0.704  -0.051  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.222   0.830  -0.103  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.824  -0.263  -0.221  1.00  0.00           O  
HETATM    7  C5  UNL     1      -3.869   2.125  -0.025  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.176   2.262  -0.073  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.036   1.062  -0.211  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.768   3.636   0.015  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.577   3.988  -1.198  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.250  -0.653  -1.325  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.226  -2.114  -1.305  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.533  -2.494  -2.687  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.572  -1.700  -3.418  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.839  -3.974  -2.872  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.127  -2.452  -0.200  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.592  -2.403  -0.400  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.348  -3.602   0.100  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.233  -3.896   1.536  1.00  0.00           C  
HETATM   21  O3  UNL     1       4.713  -3.338  -0.175  1.00  0.00           O  
HETATM   22  C19 UNL     1       3.123  -1.227   0.327  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.219  -0.747   0.148  1.00  0.00           O  
HETATM   24  C20 UNL     1       2.110  -0.776   1.264  1.00  0.00           C  
HETATM   25  O5  UNL     1       1.834   0.609   1.194  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.073   1.521   2.200  1.00  0.00           C  
HETATM   27  O6  UNL     1       2.587   1.037   3.266  1.00  0.00           O  
HETATM   28  C22 UNL     1       1.768   2.973   2.090  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.157   3.664   3.357  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.588   3.522   0.914  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.228   2.831  -0.367  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.914  -1.638   1.047  1.00  0.00           C  
HETATM   33  H1  UNL     1      -1.574   0.336   2.280  1.00  0.00           H  
HETATM   34  H2  UNL     1      -0.126  -0.445   3.123  1.00  0.00           H  
HETATM   35  H3  UNL     1      -1.921  -1.315  -0.218  1.00  0.00           H  
HETATM   36  H4  UNL     1      -3.279   3.053   0.079  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.783   0.554  -1.160  1.00  0.00           H  
HETATM   38  H6  UNL     1      -7.100   1.414  -0.209  1.00  0.00           H  
HETATM   39  H7  UNL     1      -5.897   0.341   0.628  1.00  0.00           H  
HETATM   40  H8  UNL     1      -6.372   3.698   0.961  1.00  0.00           H  
HETATM   41  H9  UNL     1      -4.963   4.388   0.110  1.00  0.00           H  
HETATM   42  H10 UNL     1      -6.463   5.060  -1.432  1.00  0.00           H  
HETATM   43  H11 UNL     1      -7.652   3.750  -0.974  1.00  0.00           H  
HETATM   44  H12 UNL     1      -6.227   3.411  -2.093  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.787  -0.488  -2.278  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.589   0.052  -1.176  1.00  0.00           H  
HETATM   47  H15 UNL     1      -0.758  -2.667  -1.059  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.431  -2.355  -3.275  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.901  -0.777  -2.942  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.428  -2.359  -3.749  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.181  -1.339  -4.428  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.052  -4.566  -3.167  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.592  -4.138  -3.673  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.209  -4.431  -1.933  1.00  0.00           H  
HETATM   55  H23 UNL     1       0.899  -3.526   0.102  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.934  -2.277  -1.452  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.120  -4.514  -0.492  1.00  0.00           H  
HETATM   58  H26 UNL     1       3.933  -4.742   1.808  1.00  0.00           H  
HETATM   59  H27 UNL     1       2.254  -4.211   1.902  1.00  0.00           H  
HETATM   60  H28 UNL     1       3.581  -3.060   2.180  1.00  0.00           H  
HETATM   61  H29 UNL     1       5.181  -4.119  -0.511  1.00  0.00           H  
HETATM   62  H30 UNL     1       2.549  -0.908   2.301  1.00  0.00           H  
HETATM   63  H31 UNL     1       0.706   3.062   1.860  1.00  0.00           H  
HETATM   64  H32 UNL     1       1.321   3.683   4.093  1.00  0.00           H  
HETATM   65  H33 UNL     1       3.023   3.148   3.844  1.00  0.00           H  
HETATM   66  H34 UNL     1       2.502   4.707   3.168  1.00  0.00           H  
HETATM   67  H35 UNL     1       3.678   3.332   1.089  1.00  0.00           H  
HETATM   68  H36 UNL     1       2.495   4.627   0.847  1.00  0.00           H  
HETATM   69  H37 UNL     1       2.781   1.883  -0.518  1.00  0.00           H  
HETATM   70  H38 UNL     1       1.128   2.616  -0.364  1.00  0.00           H  
HETATM   71  H39 UNL     1       2.483   3.530  -1.204  1.00  0.00           H  
HETATM   72  H40 UNL     1       0.821  -2.294   1.959  1.00  0.00           H  
CONECT    1    2    2   33   34
CONECT    2    3   32
CONECT    3    4   12   35
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   36
CONECT    8    9   10
CONECT    9   37   38   39
CONECT   10   11   40   41
CONECT   11   42   43   44
CONECT   12   13   45   46
CONECT   13   14   17   47
CONECT   14   15   16   48
CONECT   15   49   50   51
CONECT   16   52   53   54
CONECT   17   18   32   55
CONECT   18   19   22   56
CONECT   19   20   21   57
CONECT   20   58   59   60
CONECT   21   61
CONECT   22   23   23   24
CONECT   24   25   32   62
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   30   63
CONECT   29   64   65   66
CONECT   30   31   67   68
CONECT   31   69   70   71
CONECT   32   72
END

HMDB0040993
     RDKit          3D
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-...
 72 73  0  0  0  0  0  0  0  0999 V2000
   -0.6880   -0.2782    2.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120   -0.8057    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459   -0.5183   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    0.7040   -0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8297   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.2633   -0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8689    2.1254   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756    2.2625   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0358    1.0623   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    3.6356    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5767    3.9880   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502   -0.6530   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -2.1143   -1.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -2.4938   -2.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -1.6999   -3.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -3.9738   -2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.4523   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -2.4027   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476   -3.6024    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -3.8955    1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -3.3378   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -1.2272    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2187   -0.7466    0.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -0.7760    1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    0.6085    1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731    1.5214    2.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    1.0369    3.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7682    2.9731    2.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570    3.6641    3.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    3.5225    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    2.8310   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9137   -1.6376    1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735    0.3357    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -0.4447    3.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -1.3150   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    3.0527    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7829    0.5538   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    1.4144   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8968    0.3413    0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    3.6983    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9625    4.3883    0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634    5.0602   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6517    3.7497   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2270    3.4109   -2.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.4878   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.0519   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -2.6669   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.3549   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   -0.7771   -2.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -2.3594   -3.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.3393   -4.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -4.5663   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916   -4.1376   -3.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -4.4312   -1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -3.5263    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.2769   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -4.5136   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -4.7421    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.2108    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -3.0599    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813   -4.1194   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.9077    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    3.0625    1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    3.6834    4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232    3.1476    3.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    4.7066    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776    3.3321    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    4.6271    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    1.8828   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    2.6161   -0.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    3.5298   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206   -2.2944    1.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 24 32  1  0
 32  2  1  0
 32 17  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
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 14 48  1  0
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
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 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 24 62  1  0
 28 63  1  0
 29 64  1  0
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 31 71  1  0
 32 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoic acid) 9-(3-methyl-2E-pentenoic acid)	Generator
1-(1-Hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoic acid	HMDB

Chemical Formula

C₂₆H₄₀O₆

Average Molecular Weight

448.5922

Monoisotopic Molecular Weight

448.282489012

IUPAC Name

1-(1-hydroxyethyl)-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

Traditional Name

1-(1-hydroxyethyl)-7-isopropyl-3-[(2-methylbutanoyl)oxy]-4-methylidene-2-oxo-hexahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

CAS Registry Number

80489-86-7

SMILES

CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C

InChI Identifier

InChI=1S/C26H40O6/c1-9-14(5)11-20(28)31-19-12-18(13(3)4)23-21(16(19)7)25(24(29)22(23)17(8)27)32-26(30)15(6)10-2/h11,13,15,17-19,21-23,25,27H,7,9-10,12H2,1-6,8H3/b14-11+

InChI Key

YTOWGNDHXAGFBR-SDNWHVSQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Oplopane sesquiterpenoid
Fatty acid ester
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040993)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040993)

Source

Endogenous

Endogenous (HMDB: HMDB0040993)

Plant

Plant (HMDB: HMDB0040993)

Animal

Animal (HMDB: HMDB0040993)

Exogenous

Food

Food (HMDB: HMDB0040993)

Tea

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040993)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040993)

Cellular process

Cell signaling (HMDB: HMDB0040993)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040993)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040993)

Nutrient

Nutrient (HMDB: HMDB0040993)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040993)

Emulsifier (HMDB: HMDB0040993)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.73	ALOGPS
logP	5.29	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.18 m³·mol⁻¹	ChemAxon
Polarizability	50.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	206.679	31661259
DarkChem	[M-H]-	202.088	31661259
DeepCCS	[M+H]+	212.865	30932474
DeepCCS	[M-H]-	210.469	30932474
DeepCCS	[M-2H]-	243.352	30932474
DeepCCS	[M+Na]+	218.777	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.4	32859911
AllCCS	[M+NH4]+	212.7	32859911
AllCCS	[M+Na]+	213.2	32859911
AllCCS	[M-H]-	203.9	32859911
AllCCS	[M+Na-2H]-	205.7	32859911
AllCCS	[M+HCOO]-	207.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)	CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C	3606.4	Standard polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)	CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C	2728.6	Standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate)	CCC(C)C(=O)OC1C2C(C(C(C)O)C1=O)C(CC(OC(=O)\C=C(/C)CC)C2=C)C(C)C	2781.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C)C(=O)C(OC(=O)C(C)CC)C12	2818.0	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C)C2C(C)O	2834.9	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TMS,isomer #3	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O)=C(O[Si](C)(C)C)C(OC(=O)C(C)CC)C12	2860.1	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C)C2C(C)O[Si](C)(C)C	2861.8	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C)C2C(C)O[Si](C)(C)C	2962.9	Standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC(=O)C(C)CC)C12	2826.5	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C)=C(O[Si](C)(C)C)C(OC(=O)C(C)CC)C12	2960.7	Standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TBDMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C(C)(C)C)C(=O)C(OC(=O)C(C)CC)C12	3040.3	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TBDMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C(C)(C)C)C2C(C)O	3046.7	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),1TBDMS,isomer #3	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O)=C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)CC)C12	3063.8	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TBDMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C(C)(C)C)C2C(C)O[Si](C)(C)C(C)(C)C	3298.6	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TBDMS,isomer #1	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C1C(OC(=O)C(C)CC)=C(O[Si](C)(C)C(C)(C)C)C2C(C)O[Si](C)(C)C(C)(C)C	3332.0	Standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TBDMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)CC)C12	3267.0	Semi standard non polar	33892256
(ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate),2TBDMS,isomer #2	C=C1C(OC(=O)/C=C(\C)CC)CC(C(C)C)C2C(C(C)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C(C)CC)C12	3323.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5j-9136100000-1f3bc32b252e90ce8246	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-9012210000-5517c4b18cada18e7ce9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 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 - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 10V, Positive-QTOF	splash10-0012-6007900000-c31a657e80fd6dabc7ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 20V, Positive-QTOF	splash10-0k9i-9003100000-612895b7cf15b18dd6f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 40V, Positive-QTOF	splash10-0a4i-9011000000-97c2bb0d86aeb923ac8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 10V, Negative-QTOF	splash10-0f6t-2104900000-af153ab8bda403d59da3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 20V, Negative-QTOF	splash10-0udj-5319400000-1bab9b32683277c4422f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 40V, Negative-QTOF	splash10-0zfr-9443000000-32340cbb3ee3af9308dd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 10V, Positive-QTOF	splash10-0019-0092000000-a304454d80c4b1450bfa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 20V, Positive-QTOF	splash10-0f8i-1093000000-22057e366584b288c696	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 40V, Positive-QTOF	splash10-0a7m-9033000000-fc2f6353b13bc4fd3282	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 10V, Negative-QTOF	splash10-0r01-2309600000-dd15e6f682d72e1c05cb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 20V, Negative-QTOF	splash10-0ktb-8249200000-10e30f1d0b0092565c30	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) 40V, Negative-QTOF	splash10-0aor-9013000000-85c95ace33dd5100818b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020853

KNApSAcK ID

Not Available

Chemspider ID

35015067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753006

PDB ID

Not Available

ChEBI ID

172320

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 (ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate) (HMDB0040993)

MOL for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

3D MOL for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

3D SDF for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

3D-SDF for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

PDB for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

3D PDB for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

SMILES for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

INCHI for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

Structure for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

3D Structure for HMDB0040993 ((ent-2b,4S,9a)-2,4,9-Trihydroxy-10(14)-oplopen-3-one 2-(2-methylbutanoate) 9-(3-methyl-2E-pentenoate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra