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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:08 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031882

Secondary Accession Numbers

HMDB31882

Metabolite Identification

Common Name

Sandosapogenol

Description

Sandosapogenol 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 Sandosapogenol.

Structure

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


  Mrv0541 05061306122D          

 33 37  0  0  0  0            999 V2000
    4.5954   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533   -4.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3691   -7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -5.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178   -6.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5546   -4.1173    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
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 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
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 29  6  1  0  0  0  0
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 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
M  END

HMDB0031882
     RDKit          3D
Sandosapogenol
 81 85  0  0  0  0  0  0  0  0999 V2000
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 33 81  1  0
M  END


  Mrv0541 05061306122D          

 33 37  0  0  0  0            999 V2000
    4.5954   -1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  5  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 18  2  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031882

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3

> <INCHI_KEY>
FAIBWMGLHJMWQD-UHFFFAOYSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.7003

> <EXACT_MASS>
456.360345402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.20445213698634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
5.205406114000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.542738012530194

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963416769899425

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
134.21459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031882
     RDKit          3D
Sandosapogenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.4448    0.7985    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    0.5370    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532    1.5570   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.8069    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.7826   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -2.7561   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -1.0850   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -0.3807   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -2.1550   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.9750   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.5828   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.1038   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    0.3053   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.4657    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    1.9126   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8624   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.1583   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    2.4152   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.6489    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.3213    2.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7820    0.0089    1.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9518   -0.0842    2.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    0.0520    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.2630   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086    1.1365    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    1.3821   -1.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.0939   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.3139   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -1.4141   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.5476   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.0939    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.2013    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.8901    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -0.0987    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5458    0.9591    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    1.6886    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.9293   -0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119    1.1006   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    2.4402    0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0248   -1.3251    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2705   -0.7917   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787   -2.2938    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4086   -3.4269   -0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161    0.6755   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250   -0.4245   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -0.8604   -2.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -2.2672   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -3.1759   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423   -2.7717   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -2.0993    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -0.6954   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.1740   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.9531   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.1255    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    2.6797   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.5198    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.9689   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    3.1432   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    2.0595   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    2.9028   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    2.7775    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.3191    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1686    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.3080    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.8103    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.8936    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.1247    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -1.1547    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -1.3511   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.7467    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.2786   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -1.8167    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.9228   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.0921   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.4800   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.6822    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -2.2192    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -1.0100    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.8342    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.7387   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.3131    1.5976 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 32  1  0
 32 33  1  0
 33  2  1  0
 32  7  1  0
 30 11  1  0
 30 16  1  0
 27 17  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
 25 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  0
 29 75  1  0
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 33 81  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.578  -3.426   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.558  -3.426   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.902  -8.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.899  -8.456   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.556 -13.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.901 -10.766   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.193 -11.403   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.567  -6.916   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.233  -7.686   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.233 -12.306   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.232  -9.996   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.566  -9.226   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.567 -11.536   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.568  -9.226   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.234  -9.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.234  -5.376   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.902  -5.376   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.576 -13.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.901  -7.686   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.234  -6.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.900 -11.536   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.233  -9.226   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.232 -11.536   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.902  -6.916   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.568  -4.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.568  -7.686   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.900  -9.996   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.566 -12.306   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.901  -9.226   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.567  -9.996   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.103 -14.932   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -1.102 -12.306   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      12.235  -7.686   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   21                                                       
CONECT   11   12   23                                                       
CONECT   12   11   27                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   29                                                       
CONECT   16   20   25                                                       
CONECT   17   24   25                                                       
CONECT   18   28   31                                                       
CONECT   19    8   20   29                                                  
CONECT   20   16   19   26                                                  
CONECT   21   10   27   28                                                  
CONECT   22    9   27   30                                                  
CONECT   23   11   28   32                                                  
CONECT   24   17   26   33                                                  
CONECT   25    1    2   16   17                                             
CONECT   26    3   14   20   24                                             
CONECT   27    4   12   21   22                                             
CONECT   28    5   18   21   23                                             
CONECT   29    6   15   19   30                                             
CONECT   30    7   13   22   29                                             
CONECT   31   18                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0031882
HETATM    1  C1  UNL     1      -5.445   0.798   2.236  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.025   0.537   0.777  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.853   1.557  -0.022  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.481  -0.807   0.415  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.446  -1.783  -0.051  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.945  -2.756  -0.895  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.299  -1.085  -0.787  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.916  -0.381  -1.959  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.377  -2.155  -1.308  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.969  -1.975  -0.722  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.447  -0.583  -0.915  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.512  -0.104  -2.330  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.326   0.305  -0.098  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.855   1.466   0.285  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.489   1.913  -0.060  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.433   0.862  -0.504  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.842   1.158  -0.032  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.232   2.415  -0.859  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.911   1.649   1.378  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.145   1.321   2.131  1.00  0.00           C  
HETATM   21  C20 UNL     1       4.782   0.009   1.810  1.00  0.00           C  
HETATM   22  O2  UNL     1       5.952  -0.084   2.567  1.00  0.00           O  
HETATM   23  C21 UNL     1       5.075   0.052   0.331  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.772  -1.263  -0.042  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.009   1.137   0.034  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.298   1.382  -1.124  1.00  0.00           O  
HETATM   27  C24 UNL     1       3.791   0.094  -0.433  1.00  0.00           C  
HETATM   28  C25 UNL     1       3.258  -1.314  -0.433  1.00  0.00           C  
HETATM   29  C26 UNL     1       1.897  -1.414  -1.127  1.00  0.00           C  
HETATM   30  C27 UNL     1       0.974  -0.548  -0.342  1.00  0.00           C  
HETATM   31  C28 UNL     1       0.894  -1.094   1.038  1.00  0.00           C  
HETATM   32  C29 UNL     1      -2.680  -0.201   0.231  1.00  0.00           C  
HETATM   33  C30 UNL     1      -3.610   0.890   0.633  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.252  -0.099   2.866  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.546   0.959   2.253  1.00  0.00           H  
HETATM   36  H3  UNL     1      -4.898   1.689   2.635  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.308   1.929  -0.901  1.00  0.00           H  
HETATM   38  H5  UNL     1      -6.812   1.101  -0.335  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.115   2.440   0.591  1.00  0.00           H  
HETATM   40  H7  UNL     1      -6.025  -1.325   1.263  1.00  0.00           H  
HETATM   41  H8  UNL     1      -6.270  -0.792  -0.397  1.00  0.00           H  
HETATM   42  H9  UNL     1      -3.979  -2.294   0.820  1.00  0.00           H  
HETATM   43  H10 UNL     1      -5.409  -3.427  -0.334  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.616   0.676  -2.058  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.025  -0.424  -1.964  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.623  -0.860  -2.940  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.376  -2.267  -2.395  1.00  0.00           H  
HETATM   48  H15 UNL     1      -2.683  -3.176  -0.922  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.342  -2.772  -1.125  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.150  -2.099   0.389  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.234  -0.695  -2.970  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.436  -0.174  -2.902  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.839   0.953  -2.435  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.487   2.126   0.881  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.373   2.680  -0.886  1.00  0.00           H  
HETATM   56  H23 UNL     1       0.854   2.520   0.800  1.00  0.00           H  
HETATM   57  H24 UNL     1       1.502   0.969  -1.634  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.393   3.143  -0.838  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.466   2.059  -1.884  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.108   2.903  -0.450  1.00  0.00           H  
HETATM   61  H28 UNL     1       2.793   2.778   1.462  1.00  0.00           H  
HETATM   62  H29 UNL     1       2.037   1.319   2.015  1.00  0.00           H  
HETATM   63  H30 UNL     1       4.883   2.169   2.024  1.00  0.00           H  
HETATM   64  H31 UNL     1       3.925   1.308   3.235  1.00  0.00           H  
HETATM   65  H32 UNL     1       4.137  -0.810   2.122  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.474  -0.894   2.384  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.322  -2.125   0.447  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.812  -1.155   0.380  1.00  0.00           H  
HETATM   69  H36 UNL     1       5.902  -1.351  -1.132  1.00  0.00           H  
HETATM   70  H37 UNL     1       6.467   1.747   0.801  1.00  0.00           H  
HETATM   71  H38 UNL     1       4.092   0.279  -1.512  1.00  0.00           H  
HETATM   72  H39 UNL     1       3.285  -1.817   0.532  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.941  -1.923  -1.101  1.00  0.00           H  
HETATM   74  H41 UNL     1       2.086  -1.092  -2.166  1.00  0.00           H  
HETATM   75  H42 UNL     1       1.661  -2.480  -1.154  1.00  0.00           H  
HETATM   76  H43 UNL     1       0.047  -0.682   1.601  1.00  0.00           H  
HETATM   77  H44 UNL     1       0.800  -2.219   0.911  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.798  -1.010   1.658  1.00  0.00           H  
HETATM   79  H46 UNL     1      -2.539  -0.834   1.160  1.00  0.00           H  
HETATM   80  H47 UNL     1      -3.445   1.739  -0.097  1.00  0.00           H  
HETATM   81  H48 UNL     1      -3.192   1.313   1.598  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   33
CONECT    3   37   38   39
CONECT    4    5   40   41
CONECT    5    6    7   42
CONECT    6   43
CONECT    7    8    9   32
CONECT    8   44   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   30
CONECT   12   51   52   53
CONECT   13   14   14   32
CONECT   14   15   54
CONECT   15   16   55   56
CONECT   16   17   30   57
CONECT   17   18   19   27
CONECT   18   58   59   60
CONECT   19   20   61   62
CONECT   20   21   63   64
CONECT   21   22   23   65
CONECT   22   66
CONECT   23   24   25   27
CONECT   24   67   68   69
CONECT   25   26   26   70
CONECT   27   28   71
CONECT   28   29   72   73
CONECT   29   30   74   75
CONECT   30   31
CONECT   31   76   77   78
CONECT   32   33   79
CONECT   33   80   81
END

HMDB0031882
     RDKit          3D
Sandosapogenol
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.4448    0.7985    2.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    0.5370    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8532    1.5570   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807   -0.8069    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4455   -1.7826   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -2.7561   -0.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2987   -1.0850   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9162   -0.3807   -1.9595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -2.1550   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -1.9750   -0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469   -0.5828   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.1038   -2.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256    0.3053   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    1.4657    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894    1.9126   -0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8624   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421    1.1583   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    2.4152   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.6489    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7724   -1.2630   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7914    0.0939   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.3139   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -1.4141   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744   -0.5476   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.0939    1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.2013    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6104    0.8901    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2519   -0.0987    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8976    1.6886    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1500   -2.0993    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -0.6954   -2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -0.1740   -2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    0.9531   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    2.1255    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    2.6797   -0.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    2.5198    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    0.9689   -1.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    3.1432   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663    2.0595   -1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    2.9028   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    2.7775    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372    1.3191    2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1686    2.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9247    1.3080    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372   -0.8103    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4740   -0.8936    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -2.1247    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8121   -1.1547    0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9023   -1.3511   -1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4668    1.7467    0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    0.2786   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2855   -1.8167    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -1.9228   -1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -1.0921   -2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -2.4800   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.6822    1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -2.2192    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -1.0100    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.8342    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.7387   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918    1.3131    1.5976 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
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  7  9  1  0
  9 10  1  0
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  1 34  1  0
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  4 40  1  0
  4 41  1  0
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  6 43  1  0
  8 44  1  0
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 33 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,22-Dihydroxy-12-oleanen-24-al	HMDB

Chemical Formula

C₃₀H₄₈O₃

Average Molecular Weight

456.7003

Monoisotopic Molecular Weight

456.360345402

IUPAC Name

3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carbaldehyde

Traditional Name

3,9-dihydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,18,20-24,32-33H,9-17H2,1-7H3

InChI Key

FAIBWMGLHJMWQD-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
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0031882)
Cell membrane (HMDB: HMDB0031882)

Cellular substructure

Extracellular (HMDB: HMDB0031882)
Membrane (HMDB: HMDB0031882)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031882)

Source

Endogenous

Endogenous (HMDB: HMDB0031882)

Plant

Fabaceae (HMDB: HMDB0031882)

Animal

Animal (HMDB: HMDB0031882)

Exogenous

Food

Food (HMDB: HMDB0031882)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0031882)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0031882)

Cellular process

Cell signaling (HMDB: HMDB0031882)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0031882)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0031882)

Nutrient

Nutrient (HMDB: HMDB0031882)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031882)

Emulsifier (HMDB: HMDB0031882)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	6.12	ALOGPS
logP	5.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	14.54	ChemAxon
pKa (Strongest Basic)	-0.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.21 m³·mol⁻¹	ChemAxon
Polarizability	55.2 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]+	203.374	31661259
DarkChem	[M-H]-	195.767	31661259
DeepCCS	[M-2H]-	252.522	30932474
DeepCCS	[M+Na]+	227.75	30932474
AllCCS	[M+H]+	217.8	32859911
AllCCS	[M+H-H2O]+	216.1	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.7	32859911
AllCCS	[M-H]-	211.4	32859911
AllCCS	[M+Na-2H]-	213.5	32859911
AllCCS	[M+HCOO]-	215.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sandosapogenol	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	2919.7	Standard polar	33892256
Sandosapogenol	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	3637.6	Standard non polar	33892256
Sandosapogenol	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC34C)C2C1	3875.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sandosapogenol,1TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	3801.2	Semi standard non polar	33892256
Sandosapogenol,1TMS,isomer #2	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	3817.5	Semi standard non polar	33892256
Sandosapogenol,2TMS,isomer #1	CC1(C)CC(O[Si](C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C)C(C)(C=O)C5CCC43C)C2C1	3750.1	Semi standard non polar	33892256
Sandosapogenol,1TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1	4019.5	Semi standard non polar	33892256
Sandosapogenol,1TBDMS,isomer #2	CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4044.8	Semi standard non polar	33892256
Sandosapogenol,2TBDMS,isomer #1	CC1(C)CC(O[Si](C)(C)C(C)(C)C)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C=O)C5CCC43C)C2C1	4189.4	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 - Sandosapogenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-002o-0004900000-72f8bb372f605112cbe4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sandosapogenol GC-MS (2 TMS) - 70eV, Positive	splash10-000i-0000190000-7e03694ec35b40b6bb53	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sandosapogenol 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 - Sandosapogenol 10V, Positive-QTOF	splash10-059i-0000900000-8e8c1d1f0f007ba81e8f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 20V, Positive-QTOF	splash10-00dr-0012900000-c957e8a6f7abadf942da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 40V, Positive-QTOF	splash10-0ukd-2379400000-4d80f4505264e204c371	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 10V, Negative-QTOF	splash10-0a4i-0000900000-057de50c211fe44170ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 20V, Negative-QTOF	splash10-0a4r-0000900000-85dbc984628594d8e5fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 40V, Negative-QTOF	splash10-059i-1001900000-4dca71bda2c922e0a3a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 10V, Negative-QTOF	splash10-0a4i-0000900000-0d11296813b631a2140f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 20V, Negative-QTOF	splash10-0a4i-0000900000-0a7f680ae59530779ce9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 40V, Negative-QTOF	splash10-0a4i-1000900000-6f3eabdb7d5134b95d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 10V, Positive-QTOF	splash10-0bt9-0000900000-48f6824c0fa56defeecd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 20V, Positive-QTOF	splash10-0bt9-0011900000-ea81875d83de923eeed3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sandosapogenol 40V, Positive-QTOF	splash10-014r-1932000000-25da659e2fbdc31b2804	2021-09-23	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

Not Available

FooDB ID

FDB008567

KNApSAcK ID

C00057175

Chemspider ID

35013392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75006725

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 Sandosapogenol (HMDB0031882)

MOL for HMDB0031882 (Sandosapogenol)

3D MOL for HMDB0031882 (Sandosapogenol)

3D SDF for HMDB0031882 (Sandosapogenol)

3D-SDF for HMDB0031882 (Sandosapogenol)

PDB for HMDB0031882 (Sandosapogenol)

3D PDB for HMDB0031882 (Sandosapogenol)

SMILES for HMDB0031882 (Sandosapogenol)

INCHI for HMDB0031882 (Sandosapogenol)

Structure for HMDB0031882 (Sandosapogenol)

3D Structure for HMDB0031882 (Sandosapogenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra