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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:51:53 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034079

Secondary Accession Numbers

HMDB34079

Metabolite Identification

Common Name

Homodolichosterone

Description

Homodolichosterone 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. Homodolichosterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061307332D          

 34 37  0  0  0  0            999 V2000
    8.5628    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    3.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 27  1  0  0  0  0
M  END

HMDB0034079
     RDKit          3D
Homodolichosterone
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M  END


  Mrv0541 05061307332D          

 34 37  0  0  0  0            999 V2000
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 22 13  1  0  0  0  0
 23 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 26  1  0  0  0  0
 28  5  1  0  0  0  0
 28 11  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 14  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  2  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034079

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+

> <INCHI_KEY>
DXUFRIYNOOTWEO-REZTVBANSA-N

> <FORMULA>
C29H48O5

> <MOLECULAR_WEIGHT>
476.6884

> <EXACT_MASS>
476.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
55.663216252441266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.618561697666667

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.971130614749026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.30007728219038

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1530299910083173

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
134.59489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034079
     RDKit          3D
Homodolichosterone
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.9671    0.2307    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096    0.2974    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    0.3944    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    0.4465   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    0.0021   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    1.7354   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.4437    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6300    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.8079    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.8445    1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.9633    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -0.8550    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.5589   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    0.8251   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.5744   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.0690   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.3811   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.7132   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.6149   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    2.7864   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    1.1341   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.3704   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.0317    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    2.1343    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.2361    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -0.0572    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.5334    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.3404   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.1826   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.8222   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4825    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.9016    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.9796   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -2.3728   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667    1.1804    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3600    0.0974    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -0.6718    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.2567    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.3038   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651    0.6187   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -1.0831   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    0.0559   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    1.6506   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.8514   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.6231   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    0.5759    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.0699    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.9800   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -2.0453    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.1576    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.1626    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -1.1862    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.5889    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -1.1126   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.1238   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.5855   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -0.1798   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.5611   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.9691   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.2489   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.3299   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.3389   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    1.7134    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    0.8796   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.4747   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027    0.9690    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594    2.9548    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -1.1174    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    0.8382    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.2749    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -1.5393    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -1.0698   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.0599   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -2.2532   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.9508   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.6206    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.9647    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.1007    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.8980    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -2.8846   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -3.0279    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.4666   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
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      15.984   2.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.243   6.457   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.349   4.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.302   4.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.458   2.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.878   3.815   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.796  -3.033   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.988   1.383   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      11.772   5.452   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7    1   17                                                       
CONECT    8    9   19                                                       
CONECT    9    8   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   28                                                       
CONECT   12   18   23                                                       
CONECT   13   22   24                                                       
CONECT   14   25   29                                                       
CONECT   15    2    3   17                                                  
CONECT   16    4   19   26                                                  
CONECT   17    7   15   27                                                  
CONECT   18   12   20   21                                                  
CONECT   19    8   16   28                                                  
CONECT   20    9   18   28                                                  
CONECT   21   10   18   29                                                  
CONECT   22   13   23   29                                                  
CONECT   23   12   22   30                                                  
CONECT   24   13   25   31                                                  
CONECT   25   14   24   32                                                  
CONECT   26   16   27   33                                                  
CONECT   27   17   26   34                                                  
CONECT   28    5   11   19   20                                             
CONECT   29    6   14   21   22                                             
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0034079
HETATM    1  C1  UNL     1      -7.967   0.231   1.536  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.510   0.297   1.615  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.659   0.394   0.611  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.063   0.447  -0.759  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.406   0.002  -1.193  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.709   1.735  -1.487  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.183   0.444   1.020  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.681   1.630   0.518  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.544  -0.808   0.551  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.270  -1.844   1.215  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.069  -0.963   0.851  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.850  -0.855   2.300  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.144  -0.559  -0.175  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.089   0.825  -0.719  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.011   0.574  -1.832  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.004   0.069  -0.895  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.317  -0.381  -1.415  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.936   0.713  -2.211  1.00  0.00           C  
HETATM   19  C17 UNL     1       3.824   1.615  -1.500  1.00  0.00           C  
HETATM   20  O3  UNL     1       3.888   2.786  -1.814  1.00  0.00           O  
HETATM   21  C18 UNL     1       4.654   1.134  -0.400  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.135   1.370  -0.608  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.921   1.032   0.602  1.00  0.00           C  
HETATM   24  O4  UNL     1       6.848   2.134   1.481  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.554  -0.236   1.284  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.853  -0.057   2.659  1.00  0.00           O  
HETATM   27  C22 UNL     1       5.061  -0.533   1.248  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.500  -0.340  -0.155  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.358  -1.183  -1.070  1.00  0.00           C  
HETATM   30  C25 UNL     1       3.082  -0.822  -0.194  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.428  -0.482   1.096  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.979  -0.902   1.232  1.00  0.00           C  
HETATM   33  C28 UNL     1       0.277  -0.980  -0.075  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.419  -2.373  -0.588  1.00  0.00           C  
HETATM   35  H1  UNL     1      -8.467   1.180   1.245  1.00  0.00           H  
HETATM   36  H2  UNL     1      -8.360   0.097   2.610  1.00  0.00           H  
HETATM   37  H3  UNL     1      -8.328  -0.672   1.043  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.109   0.257   2.671  1.00  0.00           H  
HETATM   39  H5  UNL     1      -5.350  -0.304  -1.311  1.00  0.00           H  
HETATM   40  H6  UNL     1      -8.265   0.619  -0.921  1.00  0.00           H  
HETATM   41  H7  UNL     1      -7.606  -1.083  -1.045  1.00  0.00           H  
HETATM   42  H8  UNL     1      -7.458   0.056  -2.361  1.00  0.00           H  
HETATM   43  H9  UNL     1      -6.181   1.651  -2.489  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.632   1.851  -1.652  1.00  0.00           H  
HETATM   45  H11 UNL     1      -6.181   2.623  -1.010  1.00  0.00           H  
HETATM   46  H12 UNL     1      -4.174   0.576   2.110  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.037   2.070   1.149  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.766  -0.980  -0.506  1.00  0.00           H  
HETATM   49  H15 UNL     1      -5.105  -2.045   0.739  1.00  0.00           H  
HETATM   50  H16 UNL     1      -2.011  -2.158   0.783  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.710   0.163   2.700  1.00  0.00           H  
HETATM   52  H18 UNL     1      -2.821  -1.186   2.794  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.134  -1.589   2.725  1.00  0.00           H  
HETATM   54  H20 UNL     1      -1.498  -1.113  -1.123  1.00  0.00           H  
HETATM   55  H21 UNL     1      -1.951   1.124  -1.337  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.639   1.585  -0.096  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.417  -0.180  -2.537  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.130   1.561  -2.267  1.00  0.00           H  
HETATM   59  H25 UNL     1       1.250   0.969  -0.248  1.00  0.00           H  
HETATM   60  H26 UNL     1       2.230  -1.249  -2.136  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.107   1.330  -2.656  1.00  0.00           H  
HETATM   62  H28 UNL     1       3.483   0.339  -3.127  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.379   1.713   0.516  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.487   0.880  -1.539  1.00  0.00           H  
HETATM   65  H31 UNL     1       6.252   2.475  -0.792  1.00  0.00           H  
HETATM   66  H32 UNL     1       8.003   0.969   0.318  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.659   2.955   0.954  1.00  0.00           H  
HETATM   68  H34 UNL     1       7.162  -1.117   0.983  1.00  0.00           H  
HETATM   69  H35 UNL     1       6.567   0.838   2.972  1.00  0.00           H  
HETATM   70  H36 UNL     1       4.616   0.275   1.900  1.00  0.00           H  
HETATM   71  H37 UNL     1       4.937  -1.539   1.634  1.00  0.00           H  
HETATM   72  H38 UNL     1       5.142  -1.070  -2.130  1.00  0.00           H  
HETATM   73  H39 UNL     1       6.431  -1.060  -0.917  1.00  0.00           H  
HETATM   74  H40 UNL     1       5.104  -2.253  -0.814  1.00  0.00           H  
HETATM   75  H41 UNL     1       3.170  -1.951  -0.223  1.00  0.00           H  
HETATM   76  H42 UNL     1       2.564   0.621   1.267  1.00  0.00           H  
HETATM   77  H43 UNL     1       3.008  -0.965   1.910  1.00  0.00           H  
HETATM   78  H44 UNL     1       0.505  -0.101   1.836  1.00  0.00           H  
HETATM   79  H45 UNL     1       0.985  -1.898   1.705  1.00  0.00           H  
HETATM   80  H46 UNL     1      -0.591  -2.885  -0.502  1.00  0.00           H  
HETATM   81  H47 UNL     1       1.056  -3.028   0.080  1.00  0.00           H  
HETATM   82  H48 UNL     1       0.678  -2.467  -1.646  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3   38
CONECT    3    4    7
CONECT    4    5    6   39
CONECT    5   40   41   42
CONECT    6   43   44   45
CONECT    7    8    9   46
CONECT    8   47
CONECT    9   10   11   48
CONECT   10   49
CONECT   11   12   13   50
CONECT   12   51   52   53
CONECT   13   14   33   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   33   59
CONECT   17   18   30   60
CONECT   18   19   61   62
CONECT   19   20   20   21
CONECT   21   22   28   63
CONECT   22   23   64   65
CONECT   23   24   25   66
CONECT   24   67
CONECT   25   26   27   68
CONECT   26   69
CONECT   27   28   70   71
CONECT   28   29   30
CONECT   29   72   73   74
CONECT   30   31   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34
CONECT   34   80   81   82
END

HMDB0034079
     RDKit          3D
Homodolichosterone
 82 85  0  0  0  0  0  0  0  0999 V2000
   -7.9671    0.2307    1.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5096    0.2974    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6591    0.3944    0.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    0.4465   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    0.0021   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    1.7354   -1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1827    0.4437    1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.6300    0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442   -0.8079    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.8445    1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687   -0.9633    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -0.8550    2.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.5589   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889    0.8251   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    0.5744   -1.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.0690   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170   -0.3811   -1.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357    0.7132   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244    1.6149   -1.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877    2.7864   -1.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    1.1341   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    1.3704   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    1.0317    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    2.1343    1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5540   -0.2361    1.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -0.0572    2.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.5334    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.3404   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.1826   -1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -0.8222   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4825    1.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785   -0.9016    1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.9796   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -2.3728   -0.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4667    1.1804    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3600    0.0974    2.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -0.6718    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1088    0.2567    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496   -0.3038   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2651    0.6187   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6060   -1.0831   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4578    0.0559   -2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1813    1.6506   -2.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317    1.8514   -1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1814    2.6231   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    0.5759    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    2.0699    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.9800   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -2.0453    0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -2.1576    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    0.1626    2.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -1.1862    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.5889    2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4979   -1.1126   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.1238   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.5855   -0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4173   -0.1798   -2.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.5611   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.9691   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297   -1.2489   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.3299   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.3389   -3.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    1.7134    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    0.8796   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2522    2.4747   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027    0.9690    0.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594    2.9548    0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624   -1.1174    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674    0.8382    2.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.2749    1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -1.5393    1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422   -1.0698   -2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309   -1.0599   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -2.2532   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.9508   -0.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.6206    1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.9647    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055   -0.1007    1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.8980    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911   -2.8846   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -3.0279    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.4666   -1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 13  1  0
 33 16  1  0
 30 17  1  0
 28 21  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 21 63  1  0
 22 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 29 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Homodolichosterone	HMDB
28-Methyldolichosterone	HMDB

Chemical Formula

C₂₉H₄₈O₅

Average Molecular Weight

476.6884

Monoisotopic Molecular Weight

476.350174646

IUPAC Name

14-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

Traditional Name

14-[(5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one

CAS Registry Number

85797-14-4

SMILES

C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H48O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-22,24-27,31-34H,8-14H2,1-6H3/b17-7+

InChI Key

DXUFRIYNOOTWEO-REZTVBANSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	222 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.62	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.59 m³·mol⁻¹	ChemAxon
Polarizability	55.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	212.008	31661259
DarkChem	[M-H]-	203.91	31661259
DeepCCS	[M-2H]-	248.361	30932474
DeepCCS	[M+Na]+	223.588	30932474
AllCCS	[M+H]+	218.4	32859911
AllCCS	[M+H-H2O]+	216.7	32859911
AllCCS	[M+NH4]+	219.9	32859911
AllCCS	[M+Na]+	220.3	32859911
AllCCS	[M-H]-	213.2	32859911
AllCCS	[M+Na-2H]-	215.8	32859911
AllCCS	[M+HCOO]-	218.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homodolichosterone	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	2997.6	Standard polar	33892256
Homodolichosterone	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3472.0	Standard non polar	33892256
Homodolichosterone	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3854.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homodolichosterone,1TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3983.9	Semi standard non polar	33892256
Homodolichosterone,1TMS,isomer #2	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3979.2	Semi standard non polar	33892256
Homodolichosterone,1TMS,isomer #3	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3986.6	Semi standard non polar	33892256
Homodolichosterone,1TMS,isomer #4	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3995.3	Semi standard non polar	33892256
Homodolichosterone,1TMS,isomer #5	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3899.5	Semi standard non polar	33892256
Homodolichosterone,1TMS,isomer #6	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3960.1	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3924.9	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #10	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3992.3	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #11	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3884.7	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #12	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3919.8	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #13	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3899.4	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #14	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3906.0	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3907.2	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3894.3	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #4	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3866.9	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #5	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3890.4	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #6	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3874.2	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #7	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3877.9	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #8	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3849.4	Semi standard non polar	33892256
Homodolichosterone,2TMS,isomer #9	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3873.7	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3762.6	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #10	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3809.1	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #11	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3742.3	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #12	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3752.0	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #13	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3757.8	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #14	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3745.1	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #15	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3857.2	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #16	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3859.8	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3770.9	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	3770.9	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #4	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	3768.2	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #5	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3825.4	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #6	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3769.6	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #7	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3785.9	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #8	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3782.8	Semi standard non polar	33892256
Homodolichosterone,3TMS,isomer #9	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3778.3	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3707.9	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3641.7	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3655.6	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #4	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3662.3	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #5	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3653.8	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #6	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3719.1	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #7	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3731.7	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #8	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3699.5	Semi standard non polar	33892256
Homodolichosterone,4TMS,isomer #9	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3704.4	Semi standard non polar	33892256
Homodolichosterone,5TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3597.2	Semi standard non polar	33892256
Homodolichosterone,5TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3884.8	Standard non polar	33892256
Homodolichosterone,5TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3616.4	Semi standard non polar	33892256
Homodolichosterone,5TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3719.6	Standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4209.6	Semi standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #2	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4211.2	Semi standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #3	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4214.1	Semi standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #4	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4225.7	Semi standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #5	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4158.0	Semi standard non polar	33892256
Homodolichosterone,1TBDMS,isomer #6	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4184.2	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4385.6	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #10	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4446.7	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #11	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4357.2	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #12	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4372.7	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #13	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4371.8	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #14	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4360.3	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4364.9	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4364.3	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #4	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4337.4	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #5	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4335.2	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #6	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4340.1	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #7	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4345.9	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #8	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4313.2	Semi standard non polar	33892256
Homodolichosterone,2TBDMS,isomer #9	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4324.7	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4448.3	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #10	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4471.3	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #11	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4410.6	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #12	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4427.6	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #13	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4442.5	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #14	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4416.0	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #15	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4535.8	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #16	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4519.8	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4462.0	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O)CC4(C)C3CCC12C	4445.0	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #4	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O)CC4(C)C3CCC12C	4433.1	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #5	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4499.0	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #6	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4440.1	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #7	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4451.2	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #8	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4468.7	Semi standard non polar	33892256
Homodolichosterone,3TBDMS,isomer #9	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4439.0	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 - Homodolichosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-2304900000-416f8e0f159c450c200c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodolichosterone GC-MS (3 TMS) - 70eV, Positive	splash10-004i-1210019000-18310bd3667874189811	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodolichosterone 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 - Homodolichosterone 10V, Negative-QTOF	splash10-004i-0000900000-a074d7de3057e58aff77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 20V, Negative-QTOF	splash10-001i-9208800000-e907082c994843eab2e4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 40V, Negative-QTOF	splash10-001i-9103100000-79a2b6562d42e102ba16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 10V, Negative-QTOF	splash10-004i-0001900000-563681733d7f1cc132ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 20V, Negative-QTOF	splash10-01u1-9405400000-d405f1ef4df2e1e548ef	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 40V, Negative-QTOF	splash10-00ai-1009800000-c1718c5d949ffb84570c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 10V, Positive-QTOF	splash10-056r-0102900000-c8ccaf4a7e05e6ef4aef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 20V, Positive-QTOF	splash10-03di-5709600000-ab9e0fbdc1f330f62c95	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 40V, Positive-QTOF	splash10-03di-6904100000-84baaf4a12a6a5519d6a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 10V, Positive-QTOF	splash10-001j-0003900000-a0571382c5bd3be3ba2a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 20V, Positive-QTOF	splash10-03ym-2009100000-de565265407d161b717a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolichosterone 40V, Positive-QTOF	splash10-052p-8902000000-8e1cc7e15b0bd9ff3c7d	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012338

KNApSAcK ID

C00000193

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

14607932

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 Homodolichosterone (HMDB0034079)

MOL for HMDB0034079 (Homodolichosterone)

3D MOL for HMDB0034079 (Homodolichosterone)

3D SDF for HMDB0034079 (Homodolichosterone)

3D-SDF for HMDB0034079 (Homodolichosterone)

PDB for HMDB0034079 (Homodolichosterone)

3D PDB for HMDB0034079 (Homodolichosterone)

SMILES for HMDB0034079 (Homodolichosterone)

INCHI for HMDB0034079 (Homodolichosterone)

Structure for HMDB0034079 (Homodolichosterone)

3D Structure for HMDB0034079 (Homodolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra