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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:12:40 UTC

Update Date

2022-03-07 02:54:26 UTC

HMDB ID

HMDB0035258

Secondary Accession Numbers

HMDB35258

Metabolite Identification

Common Name

Azukisapogenol

Description

Azukisapogenol 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 Azukisapogenol.

Structure

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


  Mrv0541 02241214442D          

 34 38  0  0  0  0            999 V2000
    2.5002   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0716    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2527    3.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1583    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4841   -1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0035258
     RDKit          3D
Azukisapogenol
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.2557   -1.0703   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 82  1  0
M  END


  Mrv0541 02241214442D          

 34 38  0  0  0  0            999 V2000
    2.5002   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035258

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)

> <INCHI_KEY>
VVWRIMSHBALFKN-UHFFFAOYSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.6997

> <EXACT_MASS>
472.355260024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.518074662629864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.314062276666666

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485961382989363

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615416126037925

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
135.39919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035258
     RDKit          3D
Azukisapogenol
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.2557   -1.0703   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215   -1.4716   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2549   -2.8808   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -3.7860   -0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5909   -3.2446   -0.6514 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5403   -0.6450    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437   -0.2996    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5624    0.7081    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190    1.8524    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.0822    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.9433    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.3085    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    2.1952   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.0129   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.0792    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667   -1.1477    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    0.1342    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    0.0441    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2350    1.0393    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252   -1.2865    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -2.3118    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3386   -1.8277   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5756   -2.2105   -1.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -0.3721   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8649   -0.1078    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -0.0130   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1096   -0.8119   -2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    0.4778   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444    0.6667   -1.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    1.4816   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527    1.3251    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    2.6385    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8504    0.0266   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.3825   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3981   -1.1825   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -0.0237   -2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554   -1.7338   -2.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1977   -3.3061    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4167   -1.1929    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    0.2687   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    0.2354    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235   -1.1540    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524    2.8491    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    1.7865   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978    1.8928    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1668    0.1502    2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    1.6453    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.0902    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.9298    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    2.9060   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.8434   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.6183   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.0437   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.9799    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.5862   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.2171    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    0.6530    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.0258    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.9557    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.7059    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.1636    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -2.9764    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -3.0640    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.3427   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -2.9892   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.9377    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154   -0.8514    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467   -0.2509   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -0.3612   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    1.0232   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404   -0.2700   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.5101   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2668   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.2564   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    2.5659   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.2207   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    3.3741    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    3.1764    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.5448    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    0.5879   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -1.7909   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.0375    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 14 33  1  0
 33 34  1  0
 34  2  1  0
 33  8  1  0
 31 12  1  0
 31 17  1  0
 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 20 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 30 76  1  0
 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  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       4.667  -1.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.335  -2.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.000  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.002   2.357   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.002   0.817   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.667   0.047   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.002  -0.722   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.001  -0.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -2.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.333  -1.492   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.667  -2.262   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.667  -3.802   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.002  -4.572   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.344  -5.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.333  -4.572   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.323  -5.753   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.840  -5.483   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.001  -3.802   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.666  -4.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.668  -3.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.668  -2.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.000  -3.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.666  -1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.666   0.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.666   0.817   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.000   0.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.335   0.817   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.335   2.357   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.667   3.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.658   4.308   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.205   5.753   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.679   4.308   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.162   4.038   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.770  -2.827   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2   21   26   34                                             
CONECT    4    5   29                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7   27                                             
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   18   23                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   12   14   16   18                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9   15   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    3   20   22   23                                             
CONECT   22   21                                                            
CONECT   23    9   21   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26    3   25   27                                                  
CONECT   27    6   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    4   28   30   32                                             
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   29   31   33                                                  
CONECT   33   32                                                            
CONECT   34    3                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035258
HETATM    1  C1  UNL     1       5.256  -1.070  -2.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.821  -1.472  -0.758  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.255  -2.881  -0.568  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.421  -3.786  -0.326  1.00  0.00           O  
HETATM    5  O2  UNL     1       6.591  -3.245  -0.651  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.540  -0.645   0.285  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.544  -0.300   1.366  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.562   0.708   0.746  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.419   1.852   0.288  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.597   1.082   1.822  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.433   1.943   1.327  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.736   1.309   0.133  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.107   2.195  -1.070  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.386   0.013  -0.087  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.699  -1.079   0.034  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.767  -1.148   0.400  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.285   0.134   0.920  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.795   0.044   0.991  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.235   1.039   2.089  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.225  -1.287   1.535  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.693  -2.312   0.599  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.339  -1.828  -0.665  1.00  0.00           C  
HETATM   23  O3  UNL     1      -3.576  -2.211  -1.784  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.633  -0.372  -0.684  1.00  0.00           C  
HETATM   25  C22 UNL     1      -5.865  -0.108   0.129  1.00  0.00           C  
HETATM   26  C23 UNL     1      -4.979  -0.013  -2.136  1.00  0.00           C  
HETATM   27  O4  UNL     1      -6.110  -0.812  -2.435  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.460   0.478  -0.264  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.544   0.667  -1.452  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.325   1.482  -1.175  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.753   1.325   0.214  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.062   2.638   0.933  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.850   0.027  -0.405  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.324  -1.382  -0.599  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.398  -1.182  -2.853  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.599  -0.024  -2.176  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.055  -1.734  -2.544  1.00  0.00           H  
HETATM   38  H4  UNL     1       7.198  -3.306   0.169  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.417  -1.193   0.701  1.00  0.00           H  
HETATM   40  H6  UNL     1       5.875   0.269  -0.239  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.146   0.235   2.155  1.00  0.00           H  
HETATM   42  H8  UNL     1       4.024  -1.154   1.798  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.952   2.849   0.485  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.636   1.786  -0.795  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.398   1.893   0.816  1.00  0.00           H  
HETATM   46  H12 UNL     1       2.167   0.150   2.238  1.00  0.00           H  
HETATM   47  H13 UNL     1       3.127   1.645   2.591  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.788   2.090   2.193  1.00  0.00           H  
HETATM   49  H15 UNL     1       1.872   2.930   1.078  1.00  0.00           H  
HETATM   50  H16 UNL     1       0.329   2.906  -1.339  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.000   2.843  -0.830  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.396   1.618  -1.947  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.200  -2.044  -0.152  1.00  0.00           H  
HETATM   54  H20 UNL     1      -0.776  -1.980   1.174  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.244  -1.586  -0.471  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.950   0.217   1.997  1.00  0.00           H  
HETATM   57  H23 UNL     1      -4.254   0.653   2.428  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.467   2.026   1.708  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.624   0.956   2.986  1.00  0.00           H  
HETATM   60  H26 UNL     1      -2.437  -1.706   2.189  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.064  -1.164   2.303  1.00  0.00           H  
HETATM   62  H28 UNL     1      -4.472  -2.976   1.094  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.928  -3.064   0.307  1.00  0.00           H  
HETATM   64  H30 UNL     1      -5.331  -2.343  -0.853  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.025  -2.989  -1.602  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.931   0.938   0.503  1.00  0.00           H  
HETATM   67  H33 UNL     1      -6.015  -0.851   0.956  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.747  -0.251  -0.529  1.00  0.00           H  
HETATM   69  H35 UNL     1      -4.204  -0.361  -2.839  1.00  0.00           H  
HETATM   70  H36 UNL     1      -5.291   1.023  -2.250  1.00  0.00           H  
HETATM   71  H37 UNL     1      -6.840  -0.270  -2.824  1.00  0.00           H  
HETATM   72  H38 UNL     1      -3.918   1.510  -0.130  1.00  0.00           H  
HETATM   73  H39 UNL     1      -3.170   1.267  -2.196  1.00  0.00           H  
HETATM   74  H40 UNL     1      -2.341  -0.256  -2.028  1.00  0.00           H  
HETATM   75  H41 UNL     1      -1.590   2.566  -1.393  1.00  0.00           H  
HETATM   76  H42 UNL     1      -0.587   1.221  -1.982  1.00  0.00           H  
HETATM   77  H43 UNL     1      -0.201   3.374   0.821  1.00  0.00           H  
HETATM   78  H44 UNL     1      -1.879   3.176   0.405  1.00  0.00           H  
HETATM   79  H45 UNL     1      -1.169   2.545   2.009  1.00  0.00           H  
HETATM   80  H46 UNL     1       3.042   0.588  -1.335  1.00  0.00           H  
HETATM   81  H47 UNL     1       2.861  -1.791  -1.508  1.00  0.00           H  
HETATM   82  H48 UNL     1       3.080  -2.037   0.278  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    6   34
CONECT    3    4    4    5
CONECT    5   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   10   33
CONECT    9   43   44   45
CONECT   10   11   46   47
CONECT   11   12   48   49
CONECT   12   13   14   31
CONECT   13   50   51   52
CONECT   14   15   15   33
CONECT   15   16   53
CONECT   16   17   54   55
CONECT   17   18   31   56
CONECT   18   19   20   28
CONECT   19   57   58   59
CONECT   20   21   60   61
CONECT   21   22   62   63
CONECT   22   23   24   64
CONECT   23   65
CONECT   24   25   26   28
CONECT   25   66   67   68
CONECT   26   27   69   70
CONECT   27   71
CONECT   28   29   72
CONECT   29   30   73   74
CONECT   30   31   75   76
CONECT   31   32
CONECT   32   77   78   79
CONECT   33   34   80
CONECT   34   81   82
END

HMDB0035258
     RDKit          3D
Azukisapogenol
 82 86  0  0  0  0  0  0  0  0999 V2000
    5.2557   -1.0703   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4190    1.8524    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971    1.0822    1.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    1.9433    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357    1.3085    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    2.1952   -1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.0129   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990   -1.0792    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1096   -0.8119   -2.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3981   -1.1825   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9524    2.8491    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1267    1.6453    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.0902    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.9298    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    2.9060   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.8434   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    1.6183   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -2.0437   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7762   -1.9799    1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.5862   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.2171    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    0.6530    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    2.0258    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238    0.9557    2.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374   -1.7059    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643   -1.1636    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4716   -2.9764    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -3.0640    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -2.3427   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0247   -2.9892   -1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314    0.9377    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0154   -0.8514    0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7467   -0.2509   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2042   -0.3612   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2911    1.0232   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404   -0.2700   -2.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.5101   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    1.2668   -2.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.2564   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    2.5659   -1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    1.2207   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007    3.3741    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    3.1764    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    2.5448    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8611   -1.7909   -1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796   -2.0375    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
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 18 19  1  0
 18 20  1  0
 20 21  1  0
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 22 23  1  0
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 14 33  1  0
 33 34  1  0
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 28 18  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
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 26 69  1  0
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 32 77  1  0
 32 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-Hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylate	HMDB

Chemical Formula

C₃₀H₄₈O₄

Average Molecular Weight

472.6997

Monoisotopic Molecular Weight

472.355260024

IUPAC Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

Traditional Name

10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid

CAS Registry Number

86425-21-0

SMILES

CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

InChI Identifier

InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)

InChI Key

VVWRIMSHBALFKN-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
Cyclic alcohol
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0035258)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035258)

Source

Endogenous

Endogenous (HMDB: HMDB0035258)

Plant

Fabaceae (HMDB: HMDB0035258)

Animal

Animal (HMDB: HMDB0035258)

Exogenous

Food

Food (HMDB: HMDB0035258)

Pulse

Bean

Adzuki bean (FooDB: FOOD00198)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0035258)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0035258)

Cellular process

Cell signaling (HMDB: HMDB0035258)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0035258)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0035258)

Nutrient

Nutrient (HMDB: HMDB0035258)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035258)

Emulsifier (HMDB: HMDB0035258)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	286 - 287 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0034 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0029 g/L	ALOGPS
logP	6.03	ALOGPS
logP	5.31	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.4 m³·mol⁻¹	ChemAxon
Polarizability	56.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	209.352	31661259
DarkChem	[M-H]-	201.288	31661259
DeepCCS	[M-2H]-	248.905	30932474
DeepCCS	[M+Na]+	224.133	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	216.4	32859911
AllCCS	[M+NH4]+	219.4	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	215.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azukisapogenol	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	3052.0	Standard polar	33892256
Azukisapogenol	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	3639.0	Standard non polar	33892256
Azukisapogenol	CC12CCC(C)(CC1C1=CCC3C4(C)CCC(O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O	4032.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azukisapogenol,1TMS,isomer #1	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	4035.5	Semi standard non polar	33892256
Azukisapogenol,1TMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4018.4	Semi standard non polar	33892256
Azukisapogenol,1TMS,isomer #3	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	3941.2	Semi standard non polar	33892256
Azukisapogenol,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO)C5CCC43C)C2C1	3916.2	Semi standard non polar	33892256
Azukisapogenol,2TMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	4037.3	Semi standard non polar	33892256
Azukisapogenol,2TMS,isomer #3	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3906.3	Semi standard non polar	33892256
Azukisapogenol,3TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(CO[Si](C)(C)C)C5CCC43C)C2C1	3867.1	Semi standard non polar	33892256
Azukisapogenol,1TBDMS,isomer #1	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4246.3	Semi standard non polar	33892256
Azukisapogenol,1TBDMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4252.1	Semi standard non polar	33892256
Azukisapogenol,1TBDMS,isomer #3	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1	4179.1	Semi standard non polar	33892256
Azukisapogenol,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO)C5CCC43C)C2C1	4355.7	Semi standard non polar	33892256
Azukisapogenol,2TBDMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4463.0	Semi standard non polar	33892256
Azukisapogenol,2TBDMS,isomer #3	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4352.8	Semi standard non polar	33892256
Azukisapogenol,3TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(CO[Si](C)(C)C(C)(C)C)C5CCC43C)C2C1	4537.4	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 - Azukisapogenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-0017900000-c5caf0586e6fb2cdb841	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisapogenol GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1000039000-fcad9ee54256ac2b4174	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azukisapogenol 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 - Azukisapogenol 10V, Positive-QTOF	splash10-0a4i-0000900000-0e8a10dbaa6ab1e33269	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 20V, Positive-QTOF	splash10-0a4r-0001900000-e772a30dbc1a3b93bb0f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 40V, Positive-QTOF	splash10-0aor-1359600000-0f5701fc4b738b2d6384	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 10V, Negative-QTOF	splash10-00di-0000900000-2463eebdcd759546a5ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 20V, Negative-QTOF	splash10-0kos-0001900000-d50f30cc33034c3cefd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 40V, Negative-QTOF	splash10-0002-1005900000-4ba9b578a85f3d0ee093	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 10V, Negative-QTOF	splash10-00di-0000900000-ce83f241675374237da4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 20V, Negative-QTOF	splash10-00di-0001900000-50c254a41730edf3b9d6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 40V, Negative-QTOF	splash10-00fr-2000900000-e30ff83414ab52a259ba	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 10V, Positive-QTOF	splash10-05fr-0001900000-9d60482b32c197964d0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 20V, Positive-QTOF	splash10-06dr-0559500000-23a7a44767270c186155	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azukisapogenol 40V, Positive-QTOF	splash10-00kr-2963200000-a0116eecd75e23fb40c6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013919

KNApSAcK ID

C00054756

Chemspider ID

35013886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73744576

PDB ID

Not Available

ChEBI ID

175716

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1848631

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 Azukisapogenol (HMDB0035258)

MOL for HMDB0035258 (Azukisapogenol)

3D MOL for HMDB0035258 (Azukisapogenol)

3D SDF for HMDB0035258 (Azukisapogenol)

3D-SDF for HMDB0035258 (Azukisapogenol)

PDB for HMDB0035258 (Azukisapogenol)

3D PDB for HMDB0035258 (Azukisapogenol)

SMILES for HMDB0035258 (Azukisapogenol)

INCHI for HMDB0035258 (Azukisapogenol)

Structure for HMDB0035258 (Azukisapogenol)

3D Structure for HMDB0035258 (Azukisapogenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra