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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:14:45 UTC

Update Date

2022-03-07 02:56:19 UTC

HMDB ID

HMDB0039713

Secondary Accession Numbers

HMDB39713

Metabolite Identification

Common Name

(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one

Description

(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one, also known as 28-homoteasterone, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24 (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241210292D          

 33 36  0  0  0  0            999 V2000
   -2.9133   -2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0256   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4875    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7797   -2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -3.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -3.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    3.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    3.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640    1.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0039713
     RDKit          3D
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one
 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.3869    3.1511    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    2.0122    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.6791    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0088    1.0217   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1335    0.0744   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.8333   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7412   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -1.6058    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.1145    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9283    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.7936    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.5130    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4012    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.7045    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9539    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.9793   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -0.9006    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -1.2181   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.1119   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.4714   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0225    1.4600   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2125    3.8427    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5009   -2.1470    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END


  Mrv0541 02241210292D          

 33 36  0  0  0  0            999 V2000
   -2.9133   -2.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207   -1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039713

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3

> <INCHI_KEY>
DYENWMUXSKPFLC-UHFFFAOYSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.57230737139258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
5.0210910559999995

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.858403102254705

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.640097745450323

> <JCHEM_PKA_STRONGEST_BASIC>
-2.696313461282922

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
132.4604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039713
     RDKit          3D
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one
 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.3869    3.1511    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    2.0122    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.6791    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -0.2646   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.2372    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -1.6947   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088    1.0217   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    2.0831    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.0744   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.8333   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7412   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -1.6058    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.1145    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9283    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.7936    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.5130    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4012    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.7045    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9539    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.9793   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -0.9006    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -1.2181   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.1119   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.4714   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.1790   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    1.4600   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4477    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.0095    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.4569    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.2127   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.8582   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.9561    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -2.4490    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    3.8198    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    2.9145    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    3.8427    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    2.2201   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    1.8534    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.4377    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    0.1020   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2755    0.3641    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8390   -1.3010    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474    0.1289    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902   -2.2305   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -2.0511   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -2.1470    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    1.6346   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    2.6383   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.5945   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.1057   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.5022   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.1012    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -2.0166    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.4790    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.4343   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.8969    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.9615    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    0.8570    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.6761    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.2363    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.1833    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -1.7394    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.5640    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -1.0620    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -1.6185   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.0832   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.1310   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    0.3207   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    1.0471   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.9763   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    2.4874   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4873   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.1880    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    1.6871    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.6356    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.5278    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.0723   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    1.1548   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.6513   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.8288   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.9566   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -2.7939    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.8522   -0.2526 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 13  1  0
 32 16  1  0
 29 17  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.438  -4.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.212  -3.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.519  -2.143   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.051  -1.684   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.447  -1.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.914  -1.530   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.762  -3.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.230  -3.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.841  -2.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.841  -0.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.221  -1.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.688  -0.460   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.688   1.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.688   1.532   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.608   0.306   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.293   0.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.212  -0.765   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.058   4.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.591   4.442   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.510   5.821   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.455  -5.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.680  -4.288   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.834  -5.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.753  -6.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.284  -6.280   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.510  -7.199   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.760   5.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.293   5.821   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.058   7.199   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.591   1.684   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.058   1.838   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.293   3.217   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.760   3.523   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12    6   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16                                                            
CONECT   18   19   28   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    2    7   21   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   18   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   16   30   32                                                  
CONECT   32   18   31   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0039713
HETATM    1  C1  UNL     1      -5.387   3.151   1.009  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.104   2.012   0.388  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.259   0.679   0.419  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.214  -0.265  -0.234  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.480  -0.237   0.665  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.866  -1.695  -0.342  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.009   1.022  -0.304  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.384   2.083   0.364  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.133   0.074  -0.931  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.379   0.833  -1.961  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.075  -0.741  -0.317  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.683  -1.606   0.756  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.783  -0.114   0.044  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.737   0.928   1.078  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.529   0.794   1.903  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.102  -0.513   1.487  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.589  -0.401   1.454  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.304  -1.705   1.601  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.179  -1.954   0.424  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.090  -2.979  -0.243  1.00  0.00           O  
HETATM   21  C18 UNL     1       5.176  -0.901   0.082  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.742  -1.218  -1.272  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.515  -0.112  -1.900  1.00  0.00           C  
HETATM   24  O4  UNL     1       7.858  -0.471  -2.163  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.488   1.179  -1.118  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.022   1.460  -0.804  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.581   0.448   0.217  1.00  0.00           C  
HETATM   28  C24 UNL     1       5.048   1.010   1.574  1.00  0.00           C  
HETATM   29  C25 UNL     1       3.064   0.457   0.317  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.358   0.213  -0.966  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.356  -0.858  -0.985  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.430  -0.956   0.226  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.188  -2.449   0.368  1.00  0.00           C  
HETATM   34  H1  UNL     1      -4.849   3.820   0.307  1.00  0.00           H  
HETATM   35  H2  UNL     1      -4.799   2.915   1.921  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.212   3.843   1.405  1.00  0.00           H  
HETATM   37  H4  UNL     1      -6.175   2.220  -0.719  1.00  0.00           H  
HETATM   38  H5  UNL     1      -7.111   1.853   0.741  1.00  0.00           H  
HETATM   39  H6  UNL     1      -5.180   0.438   1.479  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.571   0.102  -1.224  1.00  0.00           H  
HETATM   41  H8  UNL     1      -8.275   0.364   0.235  1.00  0.00           H  
HETATM   42  H9  UNL     1      -7.839  -1.301   0.835  1.00  0.00           H  
HETATM   43  H10 UNL     1      -7.247   0.129   1.679  1.00  0.00           H  
HETATM   44  H11 UNL     1      -6.890  -2.231  -0.428  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.354  -2.051  -1.229  1.00  0.00           H  
HETATM   46  H13 UNL     1      -5.501  -2.147   0.627  1.00  0.00           H  
HETATM   47  H14 UNL     1      -4.443   1.635  -1.228  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.848   2.638  -0.255  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.718  -0.595  -1.633  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.914   0.106  -2.439  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.801  -1.502  -1.128  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.514  -1.101   1.291  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.947  -2.017   1.479  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.148  -2.479   0.261  1.00  0.00           H  
HETATM   55  H22 UNL     1      -0.521   0.434  -0.985  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.553   0.897   1.828  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.741   1.962   0.654  1.00  0.00           H  
HETATM   58  H25 UNL     1       0.334   0.857   3.003  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.174   1.676   1.702  1.00  0.00           H  
HETATM   60  H27 UNL     1       0.864  -1.236   2.324  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.852   0.183   2.394  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.002  -1.739   2.491  1.00  0.00           H  
HETATM   63  H30 UNL     1       2.609  -2.564   1.782  1.00  0.00           H  
HETATM   64  H31 UNL     1       6.024  -1.062   0.814  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.974  -1.619  -1.983  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.460  -2.083  -1.146  1.00  0.00           H  
HETATM   67  H34 UNL     1       6.083   0.131  -2.917  1.00  0.00           H  
HETATM   68  H35 UNL     1       8.457   0.321  -2.099  1.00  0.00           H  
HETATM   69  H36 UNL     1       7.079   1.047  -0.199  1.00  0.00           H  
HETATM   70  H37 UNL     1       6.901   1.976  -1.790  1.00  0.00           H  
HETATM   71  H38 UNL     1       4.981   2.487  -0.335  1.00  0.00           H  
HETATM   72  H39 UNL     1       4.446   1.487  -1.727  1.00  0.00           H  
HETATM   73  H40 UNL     1       5.431   0.188   2.227  1.00  0.00           H  
HETATM   74  H41 UNL     1       5.941   1.687   1.422  1.00  0.00           H  
HETATM   75  H42 UNL     1       4.283   1.636   2.040  1.00  0.00           H  
HETATM   76  H43 UNL     1       2.849   1.528   0.606  1.00  0.00           H  
HETATM   77  H44 UNL     1       3.154  -0.072  -1.720  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.924   1.155  -1.406  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.647  -0.651  -1.844  1.00  0.00           H  
HETATM   80  H47 UNL     1       1.818  -1.829  -1.254  1.00  0.00           H  
HETATM   81  H48 UNL     1       1.120  -2.957  -0.058  1.00  0.00           H  
HETATM   82  H49 UNL     1       0.222  -2.794   1.424  1.00  0.00           H  
HETATM   83  H50 UNL     1      -0.604  -2.852  -0.253  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    7   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6   44   45   46
CONECT    7    8    9   47
CONECT    8   48
CONECT    9   10   11   49
CONECT   10   50
CONECT   11   12   13   51
CONECT   12   52   53   54
CONECT   13   14   32   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   32   60
CONECT   17   18   29   61
CONECT   18   19   62   63
CONECT   19   20   20   21
CONECT   21   22   27   64
CONECT   22   23   65   66
CONECT   23   24   25   67
CONECT   24   68
CONECT   25   26   69   70
CONECT   26   27   71   72
CONECT   27   28   29
CONECT   28   73   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0039713
     RDKit          3D
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one
 83 86  0  0  0  0  0  0  0  0999 V2000
   -5.3869    3.1511    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1040    2.0122    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    0.6791    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -0.2646   -0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4797   -0.2372    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8661   -1.6947   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0088    1.0217   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    2.0831    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.0744   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    0.8333   -1.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -0.7412   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -1.6058    0.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -0.1145    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    0.9283    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    0.7936    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -0.5130    1.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.4012    1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.7045    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -1.9539    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904   -2.9793   -0.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764   -0.9006    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -1.2181   -1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -0.1119   -1.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.4714   -2.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.1790   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225    1.4600   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5805    0.4477    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    1.0095    1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    0.4569    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    0.2127   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.8582   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.9561    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1882   -2.4490    0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    3.8198    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7987    2.9145    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125    3.8427    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    2.2201   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106    1.8534    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1800    0.4377    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5713    0.1020   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2755    0.3641    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8390   -1.3010    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2474    0.1289    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902   -2.2305   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3544   -2.0511   -1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009   -2.1470    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    1.6346   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477    2.6383   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -0.5945   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.1057   -2.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8014   -1.5022   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5141   -1.1012    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -2.0166    1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1476   -2.4790    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    0.4343   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5529    0.8969    1.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7412    1.9615    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339    0.8570    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.6761    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.2363    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    0.1833    2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -1.7394    2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -2.5640    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -1.0620    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9735   -1.6185   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.0832   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828    0.1310   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4568    0.3207   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    1.0471   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    1.9763   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    2.4874   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    1.4873   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314    0.1880    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    1.6871    1.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    1.6356    2.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8492    1.5278    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.0723   -1.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244    1.1548   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6471   -0.6513   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -1.8288   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.9566   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217   -2.7939    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -2.8522   -0.2526 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
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 13  1  0
 32 16  1  0
 29 17  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3b,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one	Generator
(3Β,22R,23R,24S)-3,22,23-trihydroxystigmastan-6-one	Generator
28-Homoteasterone	HMDB

Chemical Formula

C₂₉H₅₀O₄

Average Molecular Weight

462.7049

Monoisotopic Molecular Weight

462.370910088

IUPAC Name

14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

14-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

90524-90-6

SMILES

CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-8-9-22-20-15-25(31)24-14-18(30)10-12-29(24,6)23(20)11-13-28(21,22)5/h16-24,26-27,30,32-33H,7-15H2,1-6H3

InChI Key

DYENWMUXSKPFLC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039713)

Radish (FooDB: FOOD00153)
Root vegetables (FooDB: FOOD00873)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	206 - 209 °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	0.01 g/L	ALOGPS
logP	4.14	ALOGPS
logP	5.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.46 m³·mol⁻¹	ChemAxon
Polarizability	55.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.569	31661259
DarkChem	[M-H]-	200.787	31661259
DeepCCS	[M-2H]-	243.799	30932474
DeepCCS	[M+Na]+	219.027	30932474
AllCCS	[M+H]+	215.9	32859911
AllCCS	[M+H-H2O]+	214.3	32859911
AllCCS	[M+NH4]+	217.5	32859911
AllCCS	[M+Na]+	217.9	32859911
AllCCS	[M-H]-	210.2	32859911
AllCCS	[M+Na-2H]-	212.7	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	2708.0	Standard polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	3362.7	Standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	3803.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	3845.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TMS,isomer #2	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	3823.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TMS,isomer #3	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3905.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TMS,isomer #4	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	3807.1	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TMS,isomer #5	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3835.8	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	3741.6	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3804.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #3	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	3737.9	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #4	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3733.5	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #5	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3786.2	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #6	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	3726.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #7	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3715.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #8	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3856.0	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TMS,isomer #9	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3860.5	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3670.3	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	3626.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #3	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)CCC4(C)C3CCC12C	3625.2	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #4	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3672.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #5	CCC(C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3690.0	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #6	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3664.6	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TMS,isomer #7	CCC(C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3674.4	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,4TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3553.3	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,4TMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3727.8	Standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,4TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3566.2	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,4TMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)CCC4(C)C3CCC12C	3583.4	Standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TBDMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	4070.8	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TBDMS,isomer #2	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	4055.1	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TBDMS,isomer #3	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4121.5	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TBDMS,isomer #4	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	4047.3	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,1TBDMS,isomer #5	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4058.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C	4242.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4252.0	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #3	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	4193.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #4	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4187.5	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #5	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4240.0	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #6	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	4185.2	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #7	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4173.6	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #8	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4320.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,2TBDMS,isomer #9	CCC(C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4320.2	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #1	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4366.3	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #2	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)CCC4(C)C3CCC12C	4326.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #3	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)CCC4(C)C3CCC12C	4296.6	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #4	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4340.9	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #5	CCC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4339.8	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #6	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4336.7	Semi standard non polar	33892256
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one,3TBDMS,isomer #7	CCC(C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4329.8	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 - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000e-6414900000-9453c767cac8c4f311f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one GC-MS (3 TMS) - 70eV, Positive	splash10-03di-3221129000-e0c932a3270da3be4f51	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 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 - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Positive-QTOF	splash10-01ot-0111900000-639765eb6e63eaa6d65c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Positive-QTOF	splash10-002b-9428600000-2ec09657e3b4ccc95ded	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Positive-QTOF	splash10-00kb-9444100000-88f5837533f52b3fdd3e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Positive-QTOF	splash10-01ot-0111900000-639765eb6e63eaa6d65c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Positive-QTOF	splash10-002b-9428600000-2ec09657e3b4ccc95ded	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Positive-QTOF	splash10-00kb-9444100000-88f5837533f52b3fdd3e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Negative-QTOF	splash10-03di-0001900000-f4c048eebebdc02dcb9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Negative-QTOF	splash10-03y4-5417900000-b1dae545735063c2d351	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Negative-QTOF	splash10-00kr-9315100000-06ed08cf86f10247e921	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Negative-QTOF	splash10-03di-0001900000-f4c048eebebdc02dcb9a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Negative-QTOF	splash10-03y4-5417900000-b1dae545735063c2d351	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Negative-QTOF	splash10-00kr-9315100000-06ed08cf86f10247e921	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Negative-QTOF	splash10-03di-0001900000-e676b137fc4617e9c0b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Negative-QTOF	splash10-03xu-6308900000-9e2ae3a6e9c79738906a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Negative-QTOF	splash10-0ldi-3019600000-21a73c61c11882345902	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 10V, Positive-QTOF	splash10-03xs-0111900000-0af6b5fc9b5547a73cbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 20V, Positive-QTOF	splash10-0gb9-3039200000-d061b4612e2931ba58d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one 40V, Positive-QTOF	splash10-01p6-7911000000-690bde96d17aa2f72707	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

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

FDB019349

KNApSAcK ID

C00036259

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

73834440

PDB ID

Not Available

ChEBI ID

Not Available

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 (3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one (HMDB0039713)

MOL for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

3D MOL for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

3D SDF for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

3D-SDF for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

PDB for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

3D PDB for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

SMILES for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

INCHI for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

Structure for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

3D Structure for HMDB0039713 ((3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra