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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:37 UTC

Update Date

2022-03-07 02:52:44 UTC

HMDB ID

HMDB0030889

Secondary Accession Numbers

HMDB30889

Metabolite Identification

Common Name

22,23-Dihydro-alpha-spinasterone

Description

22,23-Dihydro-alpha-spinasterone belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Based on a literature review a significant number of articles have been published on 22,23-Dihydro-alpha-spinasterone.

Structure

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


  Mrv0541 05061305342D          

 30 33  0  0  0  0            999 V2000
    4.0644   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3019   -2.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7769   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7797   -2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425   -1.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1269   -0.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097   -4.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7251   -4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0545   -3.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
M  END

HMDB0030889
     RDKit          3D
22,23-Dihydro-alpha-spinasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.6542    2.4757   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305342D          

 30 33  0  0  0  0            999 V2000
    4.0644   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0030889

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3

> <INCHI_KEY>
JWANJDUXWSJWER-UHFFFAOYSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.6908

> <EXACT_MASS>
412.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.282312335331696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.85

> <JCHEM_LOGP>
8.051977593666667

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872513

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
128.73799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030889
     RDKit          3D
22,23-Dihydro-alpha-spinasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.6542    2.4757   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.6585   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    0.2011   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.3891   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.2977   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.8859   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -2.3240   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.7341    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.7359    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.7598    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3318    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.2965    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    1.1167    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    1.7712    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.7625    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.4880    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    2.4245   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    3.5841   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    1.8618   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.3603   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.0258   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.4899    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.1223   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.0505   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.7664   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.1159    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -2.5960    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.4938    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -1.9418    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    0.2107    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.6950   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    1.9138   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    3.4611   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.8173    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.0722   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.1752   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.2329   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -1.4037   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    0.7661    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.7921    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.3749   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -2.7755   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -2.9422   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -2.3759   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.2918    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    1.3353    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    1.1077    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.7468    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.5675    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.9623    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    1.3035    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    2.6577    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    2.1359    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.1008    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935    2.0305    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    0.7838    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    2.0537   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.3234   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    0.0319   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -0.1172   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -1.4574    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -1.9740    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -2.0314   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.0201   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -1.9966   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.1071   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2819   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.3173   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -3.1668   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.7167    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -3.0143    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.3549    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.5512    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195   -2.2697    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -2.2955   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.4747    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.1017    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    0.5895   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  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       7.587  -0.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.897  -4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.587  -2.901   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.517  -1.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.122  -4.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.573  -2.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.127  -0.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.207  -2.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.437  -1.567   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.618  -8.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.154  -7.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.891  -5.642   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.035  -6.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.051  -5.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.658  -3.841   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.587  -4.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.193  -3.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.227  -7.806   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.747  -2.901   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.897  -1.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.763  -7.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.372  -6.775   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.833  -6.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.517  -4.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.369  -5.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.978  -5.347   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.442  -5.823   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.048  -4.396   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.836  -7.251   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   19                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   21                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   11   22                                                       
CONECT   11   10   24                                                       
CONECT   12   13   25                                                       
CONECT   13   12   26                                                       
CONECT   14   16   23                                                       
CONECT   15   17   27                                                       
CONECT   16   14   28                                                       
CONECT   17   15   29                                                       
CONECT   18   22   23                                                       
CONECT   19    2    3   21                                                  
CONECT   20    4    8   25                                                  
CONECT   21    7    9   19                                                  
CONECT   22   10   18   28                                                  
CONECT   23   14   18   30                                                  
CONECT   24   11   26   27                                                  
CONECT   25   12   20   29                                                  
CONECT   26   13   24   29                                                  
CONECT   27   15   24   28                                                  
CONECT   28    5   16   22   27                                             
CONECT   29    6   17   25   26                                             
CONECT   30   23                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0030889
HETATM    1  C1  UNL     1       4.654   2.476  -1.606  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.195   1.659  -0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.362   0.201  -0.831  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.044  -0.389  -1.234  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.061  -0.298  -0.098  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.706  -0.886  -0.466  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.931  -2.324  -0.816  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.842  -0.734   0.768  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.735   0.736   1.116  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.435   0.760   2.097  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.334  -0.332   1.574  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.586   0.296   1.122  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.181   1.117   2.011  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.457   1.771   1.581  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.384   0.762   0.937  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.597   1.488   0.426  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.177   2.425  -0.654  1.00  0.00           C  
HETATM   18  O1  UNL     1      -6.550   3.584  -0.680  1.00  0.00           O  
HETATM   19  C18 UNL     1      -5.268   1.862  -1.709  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.248   0.360  -1.521  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.720  -0.026  -0.142  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.136  -1.490   0.054  1.00  0.00           C  
HETATM   23  C22 UNL     1      -3.237   0.122  -0.175  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.566  -1.051  -0.899  1.00  0.00           C  
HETATM   25  C24 UNL     1      -1.081  -0.766  -0.826  1.00  0.00           C  
HETATM   26  C25 UNL     1      -0.599  -1.116   0.548  1.00  0.00           C  
HETATM   27  C26 UNL     1      -0.829  -2.596   0.865  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.022  -0.494   0.317  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.267  -1.942   0.124  1.00  0.00           C  
HETATM   30  C29 UNL     1       7.333   0.211   0.597  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.591   2.695  -1.378  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.780   1.914  -2.563  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.167   3.461  -1.692  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.623   1.817   0.459  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.227   2.072  -0.252  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.034   0.175  -1.726  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.646   0.233  -2.064  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.172  -1.404  -1.638  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.906   0.766   0.132  1.00  0.00           H  
HETATM   40  H10 UNL     1       3.415  -0.792   0.827  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.271  -0.375  -1.332  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.723  -2.776  -0.148  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.038  -2.942  -0.878  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.396  -2.376  -1.845  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.266  -1.292   1.601  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.442   1.335   0.254  1.00  0.00           H  
HETATM   47  H17 UNL     1       1.604   1.108   1.669  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.929   1.747   2.112  1.00  0.00           H  
HETATM   49  H19 UNL     1      -0.082   0.568   3.129  1.00  0.00           H  
HETATM   50  H20 UNL     1      -1.602  -0.962   2.471  1.00  0.00           H  
HETATM   51  H21 UNL     1      -2.768   1.304   2.996  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.277   2.658   0.943  1.00  0.00           H  
HETATM   53  H23 UNL     1      -4.978   2.136   2.495  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.742   0.101   1.775  1.00  0.00           H  
HETATM   55  H25 UNL     1      -7.093   2.030   1.261  1.00  0.00           H  
HETATM   56  H26 UNL     1      -7.365   0.784   0.031  1.00  0.00           H  
HETATM   57  H27 UNL     1      -5.718   2.054  -2.695  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.280   2.323  -1.695  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.319   0.032  -1.552  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.665  -0.117  -2.309  1.00  0.00           H  
HETATM   61  H31 UNL     1      -6.189  -1.457   0.403  1.00  0.00           H  
HETATM   62  H32 UNL     1      -4.537  -1.974   0.827  1.00  0.00           H  
HETATM   63  H33 UNL     1      -5.134  -2.031  -0.922  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.987   1.020  -0.807  1.00  0.00           H  
HETATM   65  H35 UNL     1      -2.799  -1.997  -0.371  1.00  0.00           H  
HETATM   66  H36 UNL     1      -2.918  -1.107  -1.950  1.00  0.00           H  
HETATM   67  H37 UNL     1      -0.532  -1.282  -1.632  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.911   0.317  -0.971  1.00  0.00           H  
HETATM   69  H39 UNL     1      -1.176  -3.167  -0.006  1.00  0.00           H  
HETATM   70  H40 UNL     1      -1.611  -2.717   1.643  1.00  0.00           H  
HETATM   71  H41 UNL     1       0.103  -3.014   1.328  1.00  0.00           H  
HETATM   72  H42 UNL     1       5.390  -0.355   1.234  1.00  0.00           H  
HETATM   73  H43 UNL     1       5.469  -2.551   0.643  1.00  0.00           H  
HETATM   74  H44 UNL     1       7.220  -2.270   0.626  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.292  -2.295  -0.908  1.00  0.00           H  
HETATM   76  H46 UNL     1       8.089  -0.475   1.029  1.00  0.00           H  
HETATM   77  H47 UNL     1       7.202   1.102   1.253  1.00  0.00           H  
HETATM   78  H48 UNL     1       7.781   0.589  -0.360  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   34   35
CONECT    3    4   28   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7    8   41
CONECT    7   42   43   44
CONECT    8    9   26   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   26   50
CONECT   12   13   13   23
CONECT   13   14   51
CONECT   14   15   52   53
CONECT   15   16   21   54
CONECT   16   17   55   56
CONECT   17   18   18   19
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   23
CONECT   22   61   62   63
CONECT   23   24   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27
CONECT   27   69   70   71
CONECT   28   29   30   72
CONECT   29   73   74   75
CONECT   30   76   77   78
END

HMDB0030889
     RDKit          3D
22,23-Dihydro-alpha-spinasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    4.6542    2.4757   -1.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.6585   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    0.2011   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.3891   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -0.2977   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064   -0.8859   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -2.3240   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423   -0.7341    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348    0.7359    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.7598    2.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.3318    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    0.2965    1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1813    1.1167    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    1.7712    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3842    0.7625    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5967    1.4880    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    2.4245   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5501    3.5841   -0.6805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677    1.8618   -1.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2477    0.3603   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -0.0258   -0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1365   -1.4899    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366    0.1223   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5664   -1.0505   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.7664   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.1159    0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295   -2.5960    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.4938    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2666   -1.9418    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    0.2107    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    2.6950   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    1.9138   -2.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1669    3.4611   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.8173    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265    2.0722   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    0.1752   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    0.2329   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -1.4037   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    0.7661    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.7921    0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709   -0.3749   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -2.7755   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -2.9422   -0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -2.3759   -1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2662   -1.2918    1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    1.3353    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    1.1077    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    1.7468    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.5675    3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6021   -0.9623    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675    1.3035    2.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    2.6577    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    2.1359    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419    0.1008    1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0935    2.0305    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3646    0.7838    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7184    2.0537   -2.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805    2.3234   -1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3194    0.0319   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6653   -0.1172   -2.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1895   -1.4574    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5367   -1.9740    0.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1342   -2.0314   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874    1.0201   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993   -1.9966   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.1071   -1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -1.2819   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.3173   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -3.1668   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.7167    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -3.0143    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898   -0.3549    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4694   -2.5512    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2195   -2.2697    0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923   -2.2955   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0892   -0.4747    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2020    1.1017    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    0.5895   -0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  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
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22,23-Dihydro-a-spinasterone	Generator
22,23-Dihydro-α-spinasterone	Generator

Chemical Formula

C₂₉H₄₈O

Average Molecular Weight

412.6908

Monoisotopic Molecular Weight

412.370516158

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

CAS Registry Number

77790-54-6

SMILES

CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3

InChI Key

JWANJDUXWSJWER-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Oxosteroid
3-oxosteroid
3-oxo-delta-7-steroid
Delta-7-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030889)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0030889)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030889)

Source

Endogenous

Endogenous (HMDB: HMDB0030889)

Plant

Plant (HMDB: HMDB0030889)

Animal

Animal (HMDB: HMDB0030889)

Exogenous

Food

Food (HMDB: HMDB0030889)

Tea

Exogenous (HMDB: HMDB0030889)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030889)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030889)

Lipid metabolism pathway (HMDB: HMDB0030889)

Cellular process

Cell signaling (HMDB: HMDB0030889)

Biochemical process

Lipid transport (HMDB: HMDB0030889)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030889)

Molecular messenger

Signaling molecule (HMDB: HMDB0030889)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030889)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	159 - 160 °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	2.0e-05 g/L	ALOGPS
logP	7.85	ALOGPS
logP	8.05	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.74 m³·mol⁻¹	ChemAxon
Polarizability	52.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	199.066	31661259
DarkChem	[M-H]-	197.456	31661259
DeepCCS	[M-2H]-	242.147	30932474
DeepCCS	[M+Na]+	217.5	30932474
AllCCS	[M+H]+	208.3	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.1	32859911
AllCCS	[M+Na]+	210.6	32859911
AllCCS	[M-H]-	205.9	32859911
AllCCS	[M+Na-2H]-	208.0	32859911
AllCCS	[M+HCOO]-	210.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.68 minutes	32390414
Predicted by Siyang on May 30, 2022	30.1389 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	39.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3890.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	975.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	363.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	427.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	770.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1335.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1267.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2404.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	798.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2382.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	821.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	679.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	378.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	773.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
22,23-Dihydro-alpha-spinasterone	CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C	3326.8	Standard polar	33892256
22,23-Dihydro-alpha-spinasterone	CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C	3271.5	Standard non polar	33892256
22,23-Dihydro-alpha-spinasterone	CCC(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C	3377.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22,23-Dihydro-alpha-spinasterone,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3430.4	Semi standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3260.5	Standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3436.3	Semi standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TMS,isomer #2	CCC(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3302.1	Standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3668.2	Semi standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TBDMS,isomer #1	CCC(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3461.4	Standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3671.9	Semi standard non polar	33892256
22,23-Dihydro-alpha-spinasterone,1TBDMS,isomer #2	CCC(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3511.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydro-alpha-spinasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-2019000000-40ccd25c993d332d4298	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 22,23-Dihydro-alpha-spinasterone 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 - 22,23-Dihydro-alpha-spinasterone 10V, Positive-QTOF	splash10-03di-1116900000-59a405bd294b5f572393	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 20V, Positive-QTOF	splash10-01ot-5119100000-b326b9615b7708004291	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 40V, Positive-QTOF	splash10-05mk-7049000000-c718f9dcb63609f957a9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 10V, Negative-QTOF	splash10-03di-0000900000-2a5c8f88de030d1ca989	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 20V, Negative-QTOF	splash10-03di-0001900000-dc7969ab156b32c54395	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 40V, Negative-QTOF	splash10-0002-4019000000-cbbbcd5b21348158cb03	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 10V, Negative-QTOF	splash10-03di-0000900000-363450e12a0ea926276e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 20V, Negative-QTOF	splash10-03di-0000900000-04f321f2b318172184db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 40V, Negative-QTOF	splash10-0btd-0029800000-5f2d126a9296868ee5ae	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 10V, Positive-QTOF	splash10-03di-0026900000-0b6e1023d9a637a5a3bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 20V, Positive-QTOF	splash10-03xs-9128200000-0c7054fdbe50605a889c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22,23-Dihydro-alpha-spinasterone 40V, Positive-QTOF	splash10-06r6-9310000000-89ef96dfae9996af5067	2021-09-22	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

FDB002853

KNApSAcK ID

Not Available

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

14160308

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823481

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 22,23-Dihydro-alpha-spinasterone (HMDB0030889)

MOL for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

3D MOL for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

3D SDF for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

3D-SDF for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

PDB for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

3D PDB for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

SMILES for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

INCHI for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

Structure for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

3D Structure for HMDB0030889 (22,23-Dihydro-alpha-spinasterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra