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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:55:15 UTC

Update Date

2022-03-07 02:56:34 UTC

HMDB ID

HMDB0040391

Secondary Accession Numbers

HMDB40391

Metabolite Identification

Common Name

16beta-Hydroxystellatogenin

Description

16beta-Hydroxystellatogenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on 16beta-Hydroxystellatogenin.

Structure

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

  Mrv0541 05061311482D          

 35 40  0  0  0  0            999 V2000
    1.0183   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0962   -0.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5501   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -1.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -2.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2992   -0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -1.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2542   -0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    0.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -2.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122   -0.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    2.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
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 23 22  1  0  0  0  0
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 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
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 32 21  1  0  0  0  0
 33 24  2  0  0  0  0
 34 26  1  0  0  0  0
 24 35  1  0  0  0  0
 17 35  1  0  0  0  0
M  END

HMDB0040391
     RDKit          3D
16beta-Hydroxystellatogenin
 83 88  0  0  0  0  0  0  0  0999 V2000
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 34 82  1  0
 35 83  1  0
M  END

  Mrv0541 05061311482D          

 35 40  0  0  0  0            999 V2000
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    4.0740    2.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5809    1.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 19  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 24  2  0  0  0  0
 34 26  1  0  0  0  0
 24 35  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040391

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

> <INCHI_KEY>
TUGGKIJIUJBTCO-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.6991

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.498343182437544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.6827221936666676

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.082292148916803

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.314976179893154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216264814617

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
134.20109999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040391
     RDKit          3D
16beta-Hydroxystellatogenin
 83 88  0  0  0  0  0  0  0  0999 V2000
    5.8610   -1.1145   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.0883   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -2.4792   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.8388    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.0462   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2870   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    2.2997   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.5433    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.5602    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.6865    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    1.4097    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    2.1634    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    3.3986    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.3822    2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.0882    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.9873    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.2734    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.0863   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.1657   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.8947    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.6333   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.6067   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    1.7601   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    1.5366   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    0.2045   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -0.0789   -1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.9539   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -1.8650   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.8286    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.5986    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.7088   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.4871    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.0647    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.3039    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.1397    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.5731   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.1154   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -1.7623   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -2.6898   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -2.6868    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -3.1851   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -0.7646    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.2686   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.4761   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.3988   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    3.2816   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    2.5501    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.0426    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.2806    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    2.0566    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.8502    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.5653    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -1.3604    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.4118    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.4263   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.7911   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.1661   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    1.2658   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    1.8743    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    1.6371   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.1471   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.3227   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    1.8846    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.6969   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    1.8706   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    2.3226   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    0.2748    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339    0.7471   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.4741   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.0534   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -2.8856   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -1.9420    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -1.3469    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.8194    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.3626    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.7276   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -2.7054    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.1138    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -2.0050    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.5898    3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.5930    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.1739    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.5060    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 17 35  1  0
 35  5  1  0
 11  6  1  0
 33 15  1  0
 35  8  1  0
 33 20  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  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       1.901  -5.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.077  -5.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.427   5.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.399   3.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.046  -0.087   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.760  -0.038   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.118  -2.239   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.651   1.557   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.348   0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.530  -3.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.559  -1.731   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.744  -0.909   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.833  -3.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.782   2.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.437  -1.416   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.014   0.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.101   3.401   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.168  -3.165   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.409  -0.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.498  -3.270   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.740  -0.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.316   1.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.577   3.179   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.495   1.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.865  -3.987   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.502   4.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.107  -1.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.772  -1.521   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.075  -0.699   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.679   0.945   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.800  -4.092   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.103  -1.311   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.834   1.155   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.605   5.357   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.418   3.507   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   16                                                       
CONECT    9    8   19                                                       
CONECT   10   13   18                                                       
CONECT   11   12   20                                                       
CONECT   12   11   27                                                       
CONECT   13   10   28                                                       
CONECT   14   17   30                                                       
CONECT   15   21   29                                                       
CONECT   16    8   22   29                                                  
CONECT   17   14   23   35                                                  
CONECT   18   10   25   27                                                  
CONECT   19    9   27   28                                                  
CONECT   20   11   25   31                                                  
CONECT   21   15   30   32                                                  
CONECT   22   16   23   30                                                  
CONECT   23   17   22   26                                                  
CONECT   24   30   33   35                                                  
CONECT   25    1    2   18   20                                             
CONECT   26    3    4   23   34                                             
CONECT   27    5   12   18   19                                             
CONECT   28    6   13   19   29                                             
CONECT   29    7   15   16   28                                             
CONECT   30   14   21   22   24                                             
CONECT   31   20                                                            
CONECT   32   21                                                            
CONECT   33   24                                                            
CONECT   34   26                                                            
CONECT   35   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

COMPND    HMDB0040391
HETATM    1  C1  UNL     1       5.861  -1.115  -1.905  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.935  -1.088  -0.704  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.378  -2.479  -0.543  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.738  -0.839   0.407  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.848  -0.046  -0.894  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.575   1.287  -1.049  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.512   2.300  -0.600  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.232   1.543   0.709  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.650   1.560   1.214  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.960   1.687   2.406  1.00  0.00           O  
HETATM   11  O3  UNL     1       5.444   1.410   0.088  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.268   2.163   1.600  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.874   3.399   1.017  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.097   1.382   2.039  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.764   0.088   1.381  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.092  -0.987   2.441  1.00  0.00           C  
HETATM   17  C13 UNL     1       1.556  -0.273   0.166  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.864   0.086  -1.100  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.186   1.166  -0.966  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.228   0.895   0.076  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.580   0.633  -0.470  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.614   0.607  -2.006  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.578   1.760  -0.141  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.902   1.537  -0.802  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.504   0.204  -0.586  1.00  0.00           C  
HETATM   26  O5  UNL     1      -6.321  -0.079  -1.709  1.00  0.00           O  
HETATM   27  C22 UNL     1      -4.565  -0.954  -0.432  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.552  -1.865  -1.650  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.196  -1.829   0.683  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.222  -0.599   0.089  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.243  -1.709  -0.071  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.109  -1.487   0.902  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.746  -0.065   1.166  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.376   0.304   2.513  1.00  0.00           C  
HETATM   35  C30 UNL     1       2.977   0.140   0.280  1.00  0.00           C  
HETATM   36  H1  UNL     1       5.344  -1.573  -2.781  1.00  0.00           H  
HETATM   37  H2  UNL     1       6.283  -0.115  -2.135  1.00  0.00           H  
HETATM   38  H3  UNL     1       6.729  -1.762  -1.658  1.00  0.00           H  
HETATM   39  H4  UNL     1       3.511  -2.690  -1.170  1.00  0.00           H  
HETATM   40  H5  UNL     1       4.194  -2.687   0.549  1.00  0.00           H  
HETATM   41  H6  UNL     1       5.186  -3.185  -0.838  1.00  0.00           H  
HETATM   42  H7  UNL     1       6.687  -0.765   0.202  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.399  -0.269  -1.854  1.00  0.00           H  
HETATM   44  H9  UNL     1       5.015   1.476  -1.992  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.673   2.399  -1.255  1.00  0.00           H  
HETATM   46  H11 UNL     1       3.979   3.282  -0.390  1.00  0.00           H  
HETATM   47  H12 UNL     1       2.874   2.550   2.486  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.608   4.043   1.028  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.219   1.281   3.168  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.197   2.057   1.976  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.446  -1.850   2.405  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.029  -0.565   3.465  1.00  0.00           H  
HETATM   53  H18 UNL     1       2.127  -1.360   2.342  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.606  -1.412   0.142  1.00  0.00           H  
HETATM   55  H20 UNL     1       1.518   0.426  -1.928  1.00  0.00           H  
HETATM   56  H21 UNL     1       0.330  -0.791  -1.577  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.324   2.166  -0.844  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.598   1.266  -2.003  1.00  0.00           H  
HETATM   59  H24 UNL     1      -1.320   1.874   0.649  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.530   1.637  -2.431  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.977  -0.147  -2.446  1.00  0.00           H  
HETATM   62  H27 UNL     1      -3.666   0.323  -2.292  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.746   1.885   0.924  1.00  0.00           H  
HETATM   64  H29 UNL     1      -3.146   2.697  -0.554  1.00  0.00           H  
HETATM   65  H30 UNL     1      -4.904   1.871  -1.885  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.581   2.323  -0.339  1.00  0.00           H  
HETATM   67  H32 UNL     1      -6.254   0.275   0.259  1.00  0.00           H  
HETATM   68  H33 UNL     1      -6.834   0.747  -1.904  1.00  0.00           H  
HETATM   69  H34 UNL     1      -5.240  -1.474  -2.459  1.00  0.00           H  
HETATM   70  H35 UNL     1      -3.540  -2.053  -2.049  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.966  -2.886  -1.445  1.00  0.00           H  
HETATM   72  H37 UNL     1      -6.256  -1.942   0.433  1.00  0.00           H  
HETATM   73  H38 UNL     1      -4.999  -1.347   1.650  1.00  0.00           H  
HETATM   74  H39 UNL     1      -4.707  -2.819   0.609  1.00  0.00           H  
HETATM   75  H40 UNL     1      -3.373  -0.363   1.185  1.00  0.00           H  
HETATM   76  H41 UNL     1      -1.792  -1.728  -1.083  1.00  0.00           H  
HETATM   77  H42 UNL     1      -2.699  -2.705   0.106  1.00  0.00           H  
HETATM   78  H43 UNL     1      -0.264  -2.114   0.523  1.00  0.00           H  
HETATM   79  H44 UNL     1      -1.475  -2.005   1.843  1.00  0.00           H  
HETATM   80  H45 UNL     1      -0.634   0.590   3.285  1.00  0.00           H  
HETATM   81  H46 UNL     1      -1.868  -0.593   2.999  1.00  0.00           H  
HETATM   82  H47 UNL     1      -2.047   1.174   2.442  1.00  0.00           H  
HETATM   83  H48 UNL     1       3.436  -0.506   1.093  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4    5
CONECT    3   39   40   41
CONECT    4   42
CONECT    5    6   35   43
CONECT    6    7   11   44
CONECT    7    8   45   46
CONECT    8    9   12   35
CONECT    9   10   10   11
CONECT   12   13   14   47
CONECT   13   48
CONECT   14   15   49   50
CONECT   15   16   17   33
CONECT   16   51   52   53
CONECT   17   18   35   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   33   59
CONECT   21   22   23   30
CONECT   22   60   61   62
CONECT   23   24   63   64
CONECT   24   25   65   66
CONECT   25   26   27   67
CONECT   26   68
CONECT   27   28   29   30
CONECT   28   69   70   71
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
CONECT   35   83
END

HMDB0040391
     RDKit          3D
16beta-Hydroxystellatogenin
 83 88  0  0  0  0  0  0  0  0999 V2000
    5.8610   -1.1145   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9354   -1.0883   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3780   -2.4792   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.8388    0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.0462   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    1.2870   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    2.2997   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    1.5433    0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.5602    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9598    1.6865    2.4064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441    1.4097    0.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2679    2.1634    1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    3.3986    1.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966    1.3822    2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    0.0882    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -0.9873    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.2734    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638    0.0863   -1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1856    1.1657   -0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.8947    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5796    0.6333   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.6067   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    1.7601   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020    1.5366   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045    0.2045   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3210   -0.0789   -1.7089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5650   -0.9539   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523   -1.8650   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.8286    0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215   -0.5986    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -1.7088   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.4871    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7464   -0.0647    1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    0.3039    2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774    0.1397    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -1.5731   -2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2834   -0.1154   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -1.7623   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -2.6898   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -2.6868    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -3.1851   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873   -0.7646    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -0.2686   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    1.4761   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731    2.3988   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    3.2816   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    2.5501    2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    4.0426    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    1.2806    3.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969    2.0566    1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461   -1.8502    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.5653    3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269   -1.3604    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.4118    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    0.4263   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   -0.7911   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3242    2.1661   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    1.2658   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    1.8743    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297    1.6371   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -0.1471   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.3227   -2.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7457    1.8846    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    2.6969   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    1.8706   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813    2.3226   -0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2543    0.2748    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8339    0.7471   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404   -1.4741   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405   -2.0534   -2.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9659   -2.8856   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557   -1.9420    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9988   -1.3469    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7075   -2.8194    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.3626    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -1.7276   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995   -2.7054    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -2.1138    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -2.0050    1.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.5898    3.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8680   -0.5930    2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.1739    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.5060    1.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 17 35  1  0
 35  5  1  0
 11  6  1  0
 33 15  1  0
 35  8  1  0
 33 20  1  0
 30 21  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16b-Hydroxystellatogenin	Generator
16Β-hydroxystellatogenin	Generator
3b,16b,20-Trihydroxy-28,21b-lupanolide	HMDB

Chemical Formula

C₃₀H₄₈O₅

Average Molecular Weight

488.6991

Monoisotopic Molecular Weight

488.350174646

IUPAC Name

2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

Traditional Name

2,10-dihydroxy-19-(2-hydroxypropan-2-yl)-4,5,9,9,13-pentamethyl-21-oxahexacyclo[18.2.1.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tricosan-22-one

CAS Registry Number

152218-60-5

SMILES

CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)18-10-13-28(6)19(27(18,5)12-11-20(25)31)9-8-16-22-23(26(3,4)34)17-14-30(22,24(33)35-17)21(32)15-29(16,28)7/h16-23,31-32,34H,8-15H2,1-7H3

InChI Key

TUGGKIJIUJBTCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid lactone
12-hydroxysteroid
Hydroxysteroid
Steroid
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Gamma butyrolactone
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040391)

Source

Endogenous

Endogenous (HMDB: HMDB0040391)

Plant

Plant (HMDB: HMDB0040391)

Animal

Animal (HMDB: HMDB0040391)

Exogenous

Food

Food (HMDB: HMDB0040391)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040391)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040391)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040391)

Lipid metabolism pathway (HMDB: HMDB0040391)

Cellular process

Cell signaling (HMDB: HMDB0040391)

Biochemical process

Lipid transport (HMDB: HMDB0040391)

Role

Biological role

Energy source (HMDB: HMDB0040391)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040391)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	255 - 258 °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	0.0034 g/L	ALOGPS
logP	4.06	ALOGPS
logP	3.68	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.2 m³·mol⁻¹	ChemAxon
Polarizability	56.5 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	209.598	31661259
DarkChem	[M-H]-	204.238	31661259
DeepCCS	[M+H]+	224.096	30932474
DeepCCS	[M-H]-	221.738	30932474
DeepCCS	[M-2H]-	254.623	30932474
DeepCCS	[M+Na]+	230.189	30932474
AllCCS	[M+H]+	217.5	32859911
AllCCS	[M+H-H2O]+	216.0	32859911
AllCCS	[M+NH4]+	218.8	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	212.7	32859911
AllCCS	[M+Na-2H]-	214.8	32859911
AllCCS	[M+HCOO]-	217.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16beta-Hydroxystellatogenin	CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2	3129.7	Standard polar	33892256
16beta-Hydroxystellatogenin	CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2	3691.4	Standard non polar	33892256
16beta-Hydroxystellatogenin	CC(C)(O)C1C2CC3(C1C1CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C1(C)CC3O)C(=O)O2	4181.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16beta-Hydroxystellatogenin,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	3980.7	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,1TMS,isomer #2	CC(C)(O)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC42C)C13	3930.6	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,1TMS,isomer #3	CC(C)(O)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	3957.1	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	3967.0	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TMS,isomer #2	CC(C)(O[Si](C)(C)C)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC42C)C13	3945.4	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TMS,isomer #3	CC(C)(O)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC42C)C13	3900.0	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,3TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C)C5CCC42C)C13	3898.0	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	4200.6	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,1TBDMS,isomer #2	CC(C)(O)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC42C)C13	4149.8	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,1TBDMS,isomer #3	CC(C)(O)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C(C)(C)C)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	4175.8	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C(C)(C)C)CC2(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC42C)C13	4406.1	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TBDMS,isomer #2	CC(C)(O[Si](C)(C)C(C)(C)C)C1C2CC3(C(=O)O2)C(O)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC42C)C13	4388.9	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,2TBDMS,isomer #3	CC(C)(O)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C(C)(C)C)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC42C)C13	4323.6	Semi standard non polar	33892256
16beta-Hydroxystellatogenin,3TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1C2CC3(C(=O)O2)C(O[Si](C)(C)C(C)(C)C)CC2(C)C(CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)C5CCC42C)C13	4533.7	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 - 16beta-Hydroxystellatogenin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-3021900000-91b8e024c56fe9b4ef93	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxystellatogenin GC-MS (2 TMS) - 70eV, Positive	splash10-014i-3312029000-8d7c3e8c2268235d3ed9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxystellatogenin 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 - 16beta-Hydroxystellatogenin 10V, Positive-QTOF	splash10-0fk9-0000900000-6ad51832c03c0873af0a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 20V, Positive-QTOF	splash10-0uk9-0000900000-24ba4020f7dcca955c00	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 40V, Positive-QTOF	splash10-004i-2045900000-7235c320d6a4c864b5b2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 10V, Negative-QTOF	splash10-000i-0000900000-c1f9f75ead6df23cd095	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 20V, Negative-QTOF	splash10-02ti-0000900000-6eb28cb37588491f2867	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 40V, Negative-QTOF	splash10-03g3-1003900000-5781d73808733310fbf3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 10V, Positive-QTOF	splash10-0079-0000900000-823403ffe0cf27f45287	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 20V, Positive-QTOF	splash10-000i-0639700000-8b3531e5c9c395e3d424	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 40V, Positive-QTOF	splash10-00y0-3916400000-01654c07a4afe9252eca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 10V, Negative-QTOF	splash10-000i-0000900000-1341db9b6725761823dd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 20V, Negative-QTOF	splash10-000i-0000900000-16030b380406147332bf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxystellatogenin 40V, Negative-QTOF	splash10-004i-0001900000-112252e35773d7138c46	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

215

FooDB ID

FDB020123

KNApSAcK ID

C00008386

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

131752807

PDB ID

Not Available

ChEBI ID

191973

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 16beta-Hydroxystellatogenin (HMDB0040391)

MOL for HMDB0040391 (16beta-Hydroxystellatogenin)

3D MOL for HMDB0040391 (16beta-Hydroxystellatogenin)

3D SDF for HMDB0040391 (16beta-Hydroxystellatogenin)

3D-SDF for HMDB0040391 (16beta-Hydroxystellatogenin)

PDB for HMDB0040391 (16beta-Hydroxystellatogenin)

3D PDB for HMDB0040391 (16beta-Hydroxystellatogenin)

SMILES for HMDB0040391 (16beta-Hydroxystellatogenin)

INCHI for HMDB0040391 (16beta-Hydroxystellatogenin)

Structure for HMDB0040391 (16beta-Hydroxystellatogenin)

3D Structure for HMDB0040391 (16beta-Hydroxystellatogenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra