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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-22 21:10:09 UTC

Update Date

2021-09-22 21:10:09 UTC

HMDB ID

HMDB0301796

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-Deoxo-28-homo-dolichosterone

Description

6-deoxo-28-homo-dolichosterone belongs to stigmastanes and derivatives class of compounds. Those 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. 6-deoxo-28-homo-dolichosterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6-deoxo-28-homo-dolichosterone can be found in common bean, green bean, and yellow wax bean, which makes 6-deoxo-28-homo-dolichosterone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6038   -1.7973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8893   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1748   -0.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4604   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2468    0.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3962    1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0586   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 25 33  1  1  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0301796
     RDKit          3D
6-Deoxo-28-homo-dolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.9588    1.5435    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.4821    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5603    2.2870   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.5948    1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241212162D          

 34 37  0  0  0  0            999 V2000
   -3.8893   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3707    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  6  0  0  0
  3 19  1  6  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 17  1  0  0  0  0
 24 15  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  1  0  0  0
 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0301796

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20?,21?,22?,23?,24-,25+,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
GQSRIBUSVVSLSQ-AVVHWGPOSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49426144055877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R,5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.541812241000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977235929877835

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302440082079364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
133.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R,5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301796
     RDKit          3D
6-Deoxo-28-homo-dolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.9588    1.5435    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.4821    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.4769    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.4829   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.1294   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    2.2870   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.5948    1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7891    0.0573    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.5637    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9915   -2.0435   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.3833   -0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1478   -2.6086   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.7096   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -1.4104   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.3853   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.7198   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -1.1862    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.9238   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.5221    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.0295    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0357    0.4012    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    1.8514    0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4320    1.9679   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    2.5130   -0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2700    2.2985   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    2.2110    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.7695    0.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3853    0.6776    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    0.3054    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.9083    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.3889   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.0719    0.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3273   -1.5677    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.3368    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.5014    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    1.5677    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -0.2348    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    2.2923    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    1.2618   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    0.1572   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.8774   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    1.8480   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.3174    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    3.3189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.2174    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.1661    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -2.6145    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -1.5758    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.5432   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.3473   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -2.5555   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -3.5118   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.8276   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -0.4288   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -2.1933   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -2.2046   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.4610   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.7910   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.4120    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.6022   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -3.0013   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.7753    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -2.0116    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    0.1069   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -0.2440    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    0.1482    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865    2.3942    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513    1.2052    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    3.6274    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    1.9204   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    2.5857   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    2.8865    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    1.4625    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.3234    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    1.0232    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.6742   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.7484    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    2.0202    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.9722    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.6422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7748    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.1291    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.3136    1.7301 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 13  1  0
 32 16  1  0
 29 17  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  9 47  1  1
 10 48  1  0
 11 49  1  6
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 21 66  1  0
 22 67  1  1
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.260  -1.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.594  -1.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.594  -3.355   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.260  -4.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.926  -3.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.926  -1.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.593  -1.045   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.593  -4.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.259  -3.355   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.259  -1.815   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.259   1.265   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.593   0.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.925  -1.045   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.925   0.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.461   0.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.461  -1.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.444  -0.275   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.927  -1.045   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -9.927  -4.125   0.000  0.00  0.00           O+0
HETATM   20  H   UNK     0      -5.926  -4.895   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -5.926  -0.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.925   2.035   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.697   2.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.166   2.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.603   1.293   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.134   1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.740   3.624   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.324   3.946   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.760   2.861   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.039   0.208   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.413  -1.199   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.210   1.208   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.976  -0.114   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.292   3.022   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8   20                                             
CONECT    6    1    7    5   21                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7                                                  
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14                                                  
CONECT   14   11   13   15   22                                             
CONECT   15   14   17   24                                                  
CONECT   16   13   17                                                       
CONECT   17   16   15                                                       
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    5                                                            
CONECT   21    6                                                            
CONECT   22   14                                                            
CONECT   23   24   25   28                                                  
CONECT   24   15   23   27                                                  
CONECT   25   23   26   33                                                  
CONECT   26   25   29   30                                                  
CONECT   27   24                                                            
CONECT   28   23                                                            
CONECT   29   26   34                                                       
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   25                                                            
CONECT   34   29                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0301796
HETATM    1  C1  UNL     1       6.959   1.543   1.767  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.909   0.482   1.890  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.901   0.477   0.994  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.856   1.483  -0.054  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.210   1.129  -1.437  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.560   2.287  -0.053  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.849  -0.595   1.216  1.00  0.00           C  
HETATM    8  O1  UNL     1       2.789   0.057   1.761  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.706  -1.564   0.136  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.991  -2.043  -0.299  1.00  0.00           O  
HETATM   11  C9  UNL     1       2.739  -1.383  -0.948  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.148  -2.609  -1.936  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.301  -1.710  -0.789  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.633  -1.410  -2.182  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.849  -1.385  -1.908  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.985  -1.720  -0.474  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.178  -1.186   0.202  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.396  -1.924  -0.322  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.553  -1.522   0.602  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.742  -0.029   0.398  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.036   0.401   1.011  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.263   1.851   0.747  1.00  0.00           C  
HETATM   23  O3  UNL     1      -7.432   1.968  -0.036  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.161   2.513  -0.016  1.00  0.00           C  
HETATM   25  O4  UNL     1      -5.270   2.298  -1.409  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.794   2.211   0.500  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.563   0.770   0.835  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.385   0.678   2.343  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.339   0.305   0.089  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.081   0.908   0.695  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.125   0.389  -0.048  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.350  -1.072   0.097  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.327  -1.568   1.518  1.00  0.00           C  
HETATM   34  H1  UNL     1       7.785   1.337   2.494  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.490   2.501   2.070  1.00  0.00           H  
HETATM   36  H3  UNL     1       7.440   1.568   0.784  1.00  0.00           H  
HETATM   37  H4  UNL     1       6.003  -0.235   2.693  1.00  0.00           H  
HETATM   38  H5  UNL     1       5.627   2.292   0.247  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.324   1.262  -2.133  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.650   0.157  -1.634  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.958   1.877  -1.852  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.921   1.848  -0.875  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.066   2.317   0.916  1.00  0.00           H  
HETATM   44  H11 UNL     1       3.761   3.319  -0.393  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.235  -1.217   2.151  1.00  0.00           H  
HETATM   46  H13 UNL     1       2.771   0.166   2.724  1.00  0.00           H  
HETATM   47  H14 UNL     1       3.393  -2.614   0.667  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.706  -1.576   0.166  1.00  0.00           H  
HETATM   49  H16 UNL     1       2.913  -0.543  -1.625  1.00  0.00           H  
HETATM   50  H17 UNL     1       2.843  -2.347  -2.938  1.00  0.00           H  
HETATM   51  H18 UNL     1       4.245  -2.556  -1.911  1.00  0.00           H  
HETATM   52  H19 UNL     1       2.793  -3.512  -1.477  1.00  0.00           H  
HETATM   53  H20 UNL     1       1.230  -2.828  -0.657  1.00  0.00           H  
HETATM   54  H21 UNL     1       0.943  -0.429  -2.529  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.906  -2.193  -2.906  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.307  -2.205  -2.540  1.00  0.00           H  
HETATM   57  H24 UNL     1      -1.351  -0.461  -2.248  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.845  -2.791  -0.313  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.142  -1.412   1.283  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.565  -1.602  -1.350  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.206  -3.001  -0.194  1.00  0.00           H  
HETATM   62  H29 UNL     1      -4.286  -1.775   1.633  1.00  0.00           H  
HETATM   63  H30 UNL     1      -5.487  -2.012   0.261  1.00  0.00           H  
HETATM   64  H31 UNL     1      -4.848   0.107  -0.714  1.00  0.00           H  
HETATM   65  H32 UNL     1      -6.839  -0.244   0.553  1.00  0.00           H  
HETATM   66  H33 UNL     1      -6.078   0.148   2.104  1.00  0.00           H  
HETATM   67  H34 UNL     1      -6.487   2.394   1.689  1.00  0.00           H  
HETATM   68  H35 UNL     1      -8.051   1.205   0.162  1.00  0.00           H  
HETATM   69  H36 UNL     1      -5.315   3.627   0.099  1.00  0.00           H  
HETATM   70  H37 UNL     1      -6.160   1.920  -1.640  1.00  0.00           H  
HETATM   71  H38 UNL     1      -3.063   2.586  -0.274  1.00  0.00           H  
HETATM   72  H39 UNL     1      -3.616   2.887   1.383  1.00  0.00           H  
HETATM   73  H40 UNL     1      -2.648   1.463   2.682  1.00  0.00           H  
HETATM   74  H41 UNL     1      -3.139  -0.323   2.691  1.00  0.00           H  
HETATM   75  H42 UNL     1      -4.362   1.023   2.776  1.00  0.00           H  
HETATM   76  H43 UNL     1      -2.422   0.674  -0.942  1.00  0.00           H  
HETATM   77  H44 UNL     1      -0.975   0.748   1.761  1.00  0.00           H  
HETATM   78  H45 UNL     1      -1.091   2.020   0.532  1.00  0.00           H  
HETATM   79  H46 UNL     1       0.997   0.972   0.239  1.00  0.00           H  
HETATM   80  H47 UNL     1      -0.071   0.642  -1.131  1.00  0.00           H  
HETATM   81  H48 UNL     1       0.235  -0.775   2.281  1.00  0.00           H  
HETATM   82  H49 UNL     1       1.264  -2.129   1.774  1.00  0.00           H  
HETATM   83  H50 UNL     1      -0.473  -2.314   1.730  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3   37
CONECT    3    4    7
CONECT    4    5    6   38
CONECT    5   39   40   41
CONECT    6   42   43   44
CONECT    7    8    9   45
CONECT    8   46
CONECT    9   10   11   47
CONECT   10   48
CONECT   11   12   13   49
CONECT   12   50   51   52
CONECT   13   14   32   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   32   58
CONECT   17   18   29   59
CONECT   18   19   60   61
CONECT   19   20   62   63
CONECT   20   21   27   64
CONECT   21   22   65   66
CONECT   22   23   24   67
CONECT   23   68
CONECT   24   25   26   69
CONECT   25   70
CONECT   26   27   71   72
CONECT   27   28   29
CONECT   28   73   74   75
CONECT   29   30   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33
CONECT   33   81   82   83
END

HMDB0301796
     RDKit          3D
6-Deoxo-28-homo-dolichosterone
 83 86  0  0  0  0  0  0  0  0999 V2000
    6.9588    1.5435    1.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    0.4821    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    0.4769    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    1.4829   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.1294   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    2.2870   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.5948    1.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7891    0.0573    1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.5637    0.1363 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9915   -2.0435   -0.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -1.3833   -0.9480 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1478   -2.6086   -1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -1.7096   -0.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -1.4104   -2.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -1.3853   -1.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852   -1.7198   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -1.1862    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.9238   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -1.5221    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7416   -0.0295    0.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0357    0.4012    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631    1.8514    0.7474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4320    1.9679   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608    2.5130   -0.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2700    2.2985   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    2.2110    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633    0.7695    0.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3853    0.6776    2.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392    0.3054    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    0.9083    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1246    0.3889   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -1.0719    0.0965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3273   -1.5677    1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.3368    2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.5014    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4401    1.5677    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -0.2348    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6267    2.2923    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3237    1.2618   -2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    0.1572   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583    1.8774   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214    1.8480   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.3174    0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    3.3189   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.2174    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    0.1661    2.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929   -2.6145    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -1.5758    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127   -0.5432   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -2.3473   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -2.5555   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -3.5118   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.8276   -0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433   -0.4288   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062   -2.1933   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -2.2046   -2.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513   -0.4610   -2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -2.7910   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1416   -1.4120    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -1.6022   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2060   -3.0013   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -1.7753    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4871   -2.0116    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8475    0.1069   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8388   -0.2440    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777    0.1482    2.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4865    2.3942    1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0513    1.2052    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3150    3.6274    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    1.9204   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629    2.5857   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6158    2.8865    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    1.4625    2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -0.3234    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    1.0232    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4220    0.6742   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9746    0.7484    1.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    2.0202    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.9722    0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708    0.6422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2353   -0.7748    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.1291    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -2.3136    1.7301 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 13  1  0
 32 16  1  0
 29 17  1  0
 27 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  1
  8 46  1  0
  9 47  1  1
 10 48  1  0
 11 49  1  6
 12 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  6
 21 65  1  0
 21 66  1  0
 22 67  1  1
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  0
 26 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₅₀O₄

Average Molecular Weight

462.7049

Monoisotopic Molecular Weight

462.370910088

IUPAC Name

(2S,4R,5S,7S,15S)-14-[(2S,3R,4R,5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

Traditional Name

(2S,4R,5S,7S,15S)-14-[(2S,3R,4R,5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

CAS Registry Number

Not Available

SMILES

C\C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C

InChI Identifier

InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20?,21?,22?,23?,24-,25+,26+,27+,28+,29-/m0/s1

InChI Key

GQSRIBUSVVSLSQ-AVVHWGPOSA-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

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Tetrahydroxy bile acid, alcohol, or derivatives
23-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Hydroxysteroid
2-hydroxysteroid
3-hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	4.54	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.3	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.93 m³·mol⁻¹	ChemAxon
Polarizability	55.49 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
AllCCS	[M+H]+	217.229	32859911
AllCCS	[M+H-H2O]+	215.547	32859911
AllCCS	[M+Na]+	219.203	32859911
AllCCS	[M+NH4]+	218.765	32859911
AllCCS	[M-H]-	210.612	32859911
AllCCS	[M+Na-2H]-	213.182	32859911
AllCCS	[M+HCOO]-	216.16	32859911
DeepCCS	[M-2H]-	253.506	30932474
DeepCCS	[M+Na]+	227.645	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 10V, Positive-QTOF	splash10-03dj-0211900000-3a3f7a049b5c3b4713fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 20V, Positive-QTOF	splash10-03di-4928500000-73b57c9f23f772c2f292	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 40V, Positive-QTOF	splash10-03di-7935100000-dd9b7052f1733b89b5b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 10V, Negative-QTOF	splash10-03di-0001900000-92b6de9a5a5481be45fb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 20V, Negative-QTOF	splash10-001i-9208700000-a5679d7940030ed9e776	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 40V, Negative-QTOF	splash10-00lr-9105100000-36dd3e079511e2fb0158	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 10V, Positive-QTOF	splash10-00kr-0023900000-d3fd48a10df28fb6fc8e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 20V, Positive-QTOF	splash10-0fr2-5039100000-73efea9d878ad93a2d5d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 40V, Positive-QTOF	splash10-00ed-9413000000-620ba73e46db2a35d59f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 10V, Negative-QTOF	splash10-03di-0002900000-8aad53a20bcef3a1b5e5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 20V, Negative-QTOF	splash10-03e9-9403400000-85667032b0971492a652	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Deoxo-28-homo-dolichosterone 40V, Negative-QTOF	splash10-0cdi-2008900000-43ac12a14419a82362f7	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB001420

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

Not Available

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

Not Available

Showing metabocard for 6-Deoxo-28-homo-dolichosterone (HMDB0301796)

MOL for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

3D MOL for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

3D SDF for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

3D-SDF for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

PDB for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

3D PDB for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

SMILES for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

INCHI for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

Structure for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

3D Structure for HMDB0301796 (6-Deoxo-28-homo-dolichosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra