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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:40:56 UTC

Update Date

2022-03-07 02:53:54 UTC

HMDB ID

HMDB0033907

Secondary Accession Numbers

HMDB33907

Metabolite Identification

Common Name

Homodolicholide

Description

Homodolicholide belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one. Based on a literature review a small amount of articles have been published on Homodolicholide.

Structure

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


  Mrv0541 05061307262D          

 35 38  0  0  0  0            999 V2000
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    8.9040    4.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2371    2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 14  1  0  0  0  0
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M  END

HMDB0033907
     RDKit          3D
Homodolicholide
 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061307262D          

 35 38  0  0  0  0            999 V2000
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 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 19  8  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  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 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  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  2  0  0  0  0
 35 14  1  0  0  0  0
 35 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033907

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+

> <INCHI_KEY>
LRRBQWHWKJDDAW-REZTVBANSA-N

> <FORMULA>
C29H48O6

> <MOLECULAR_WEIGHT>
492.6878

> <EXACT_MASS>
492.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
56.411342624787366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.247009798666668

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.969514932578353

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.299443851487059

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1531432845161893

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
135.7806

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[(5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033907
     RDKit          3D
Homodolicholide
 83 86  0  0  0  0  0  0  0  0999 V2000
   -7.0297    1.5413    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    1.4979    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    0.9272    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972    0.2257   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -1.0854   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.0645    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.0535   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    2.4136   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.1913    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -1.1210   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.4305   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    0.0123   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.2756    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.1803    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    1.0421    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.0566    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.2943    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.7487    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    2.2237    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    1.5452    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    2.2388    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0780    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.1816    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -1.6184    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -2.4084    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -1.7952   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -3.1170   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -1.5867   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -0.3233   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.7728   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.6070    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.0530   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -1.4402   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.1581   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.8577   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    1.8410    3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    0.6230    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    2.3717    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    2.0283    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722    0.8909   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -1.9200   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156   -0.9846   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.3721   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748   -0.7618    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887   -0.2845   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    1.0339    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.7863   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    2.6134    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.5648    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.5434    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    1.5344   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    0.7893   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.9026   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.3621   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.3557    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.6776    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7064    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.9649    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.2045    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.9311    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -0.0568    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.0989    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    2.4138    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -0.4653    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.4957    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0762    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -1.8976    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -3.3779    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -1.1150   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -3.1980   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.5361   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.4843   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.3551   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3234   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.5187   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.6151    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.3783   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.0205   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.2175    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.7445   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.3168   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.7226   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.3032   -1.3140 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 17  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  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      18.782   4.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.621   8.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.880   6.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.906   5.817   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.800   4.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.479   3.381   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.243   4.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.381   1.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.199   0.735   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.684   3.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.165   4.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.442   0.726   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.040   3.359   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.265  -0.400   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.341   6.951   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.626   4.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.522   5.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.414   1.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.807   3.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.895   1.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.308   2.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.982   0.692   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.701   2.076   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.501   3.393   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.165   4.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.983   5.704   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.513  -0.753   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.271   3.048   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.781   2.009   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.162   2.110   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       2.760   4.743   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.885   3.038   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.263   7.065   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.441  -1.859   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.974  -1.239   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   22   23                                                       
CONECT   13   24   29                                                       
CONECT   14   18   35                                                       
CONECT   15    2    3   17                                                  
CONECT   16    4   19   25                                                  
CONECT   17    7   15   26                                                  
CONECT   18   14   20   21                                                  
CONECT   19    8   16   28                                                  
CONECT   20    9   18   28                                                  
CONECT   21   10   18   29                                                  
CONECT   22   12   27   29                                                  
CONECT   23   12   24   30                                                  
CONECT   24   13   23   31                                                  
CONECT   25   16   26   32                                                  
CONECT   26   17   25   33                                                  
CONECT   27   22   34   35                                                  
CONECT   28    5   11   19   20                                             
CONECT   29    6   13   21   22                                             
CONECT   30   23                                                            
CONECT   31   24                                                            
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   27                                                            
CONECT   35   14   27                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0033907
HETATM    1  C1  UNL     1      -7.030   1.541   2.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.917   1.498   1.205  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.912   0.927   0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.997   0.226  -0.587  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.640  -1.085  -1.285  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.310   0.065   0.091  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.558   1.054  -0.702  1.00  0.00           C  
HETATM    8  O1  UNL     1      -4.202   2.414  -0.583  1.00  0.00           O  
HETATM    9  C8  UNL     1      -3.599   0.191   0.069  1.00  0.00           C  
HETATM   10  O2  UNL     1      -3.966  -1.121  -0.066  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.187   0.431  -0.493  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.230   0.012  -1.934  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.137  -0.276   0.292  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.137   0.180   1.757  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.144   1.042   1.829  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.000   0.057   1.122  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.451   0.294   1.130  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.708   1.749   1.207  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.987   2.224   0.977  1.00  0.00           O  
HETATM   20  C17 UNL     1       5.182   1.545   1.148  1.00  0.00           C  
HETATM   21  O4  UNL     1       6.187   2.239   1.484  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.358   0.078   0.966  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.816  -0.182   0.862  1.00  0.00           C  
HETATM   24  C20 UNL     1       7.056  -1.618   0.512  1.00  0.00           C  
HETATM   25  O5  UNL     1       6.331  -2.408   1.415  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.482  -1.795  -0.897  1.00  0.00           C  
HETATM   27  O6  UNL     1       6.739  -3.117  -1.258  1.00  0.00           O  
HETATM   28  C22 UNL     1       5.018  -1.587  -0.898  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.533  -0.323  -0.226  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.639   0.773  -1.261  1.00  0.00           C  
HETATM   31  C25 UNL     1       3.112  -0.607   0.206  1.00  0.00           C  
HETATM   32  C26 UNL     1       2.352  -1.053  -1.014  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.910  -1.440  -0.685  1.00  0.00           C  
HETATM   34  C28 UNL     1       0.278  -0.158  -0.172  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.439   0.858  -1.219  1.00  0.00           C  
HETATM   36  H1  UNL     1      -6.566   1.841   3.152  1.00  0.00           H  
HETATM   37  H2  UNL     1      -7.548   0.623   2.381  1.00  0.00           H  
HETATM   38  H3  UNL     1      -7.757   2.372   1.987  1.00  0.00           H  
HETATM   39  H4  UNL     1      -4.983   2.028   1.564  1.00  0.00           H  
HETATM   40  H5  UNL     1      -7.272   0.891  -1.516  1.00  0.00           H  
HETATM   41  H6  UNL     1      -6.465  -1.920  -0.624  1.00  0.00           H  
HETATM   42  H7  UNL     1      -5.816  -0.985  -2.005  1.00  0.00           H  
HETATM   43  H8  UNL     1      -7.545  -1.372  -1.900  1.00  0.00           H  
HETATM   44  H9  UNL     1      -8.375  -0.762   0.815  1.00  0.00           H  
HETATM   45  H10 UNL     1      -9.089  -0.285  -0.705  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.715   1.034   0.402  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.718   0.786  -1.744  1.00  0.00           H  
HETATM   48  H13 UNL     1      -3.646   2.613   0.188  1.00  0.00           H  
HETATM   49  H14 UNL     1      -3.686   0.565   1.115  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.034  -1.543   0.823  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.093   1.534  -0.486  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.893   0.789  -2.648  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.598  -0.903  -2.139  1.00  0.00           H  
HETATM   54  H19 UNL     1      -3.257  -0.362  -2.214  1.00  0.00           H  
HETATM   55  H20 UNL     1      -1.390  -1.356   0.327  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.937  -0.678   2.432  1.00  0.00           H  
HETATM   57  H22 UNL     1      -1.998   0.706   2.095  1.00  0.00           H  
HETATM   58  H23 UNL     1      -0.041   1.965   1.261  1.00  0.00           H  
HETATM   59  H24 UNL     1       0.367   1.204   2.884  1.00  0.00           H  
HETATM   60  H25 UNL     1       0.833  -0.931   1.668  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.795  -0.057   2.177  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.473   2.099   2.273  1.00  0.00           H  
HETATM   63  H28 UNL     1       1.998   2.414   0.661  1.00  0.00           H  
HETATM   64  H29 UNL     1       4.989  -0.465   1.884  1.00  0.00           H  
HETATM   65  H30 UNL     1       7.214   0.496   0.053  1.00  0.00           H  
HETATM   66  H31 UNL     1       7.276   0.076   1.832  1.00  0.00           H  
HETATM   67  H32 UNL     1       8.120  -1.898   0.500  1.00  0.00           H  
HETATM   68  H33 UNL     1       6.522  -3.378   1.301  1.00  0.00           H  
HETATM   69  H34 UNL     1       7.044  -1.115  -1.571  1.00  0.00           H  
HETATM   70  H35 UNL     1       7.025  -3.198  -2.203  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.674  -1.536  -1.964  1.00  0.00           H  
HETATM   72  H37 UNL     1       4.538  -2.484  -0.458  1.00  0.00           H  
HETATM   73  H38 UNL     1       4.649   0.355  -2.301  1.00  0.00           H  
HETATM   74  H39 UNL     1       5.603   1.323  -1.126  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.843   1.519  -1.232  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.248  -1.615   0.742  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.434  -0.378  -1.885  1.00  0.00           H  
HETATM   78  H43 UNL     1       2.793  -2.020  -1.395  1.00  0.00           H  
HETATM   79  H44 UNL     1       0.961  -2.218   0.086  1.00  0.00           H  
HETATM   80  H45 UNL     1       0.469  -1.744  -1.632  1.00  0.00           H  
HETATM   81  H46 UNL     1       0.403   0.317  -2.218  1.00  0.00           H  
HETATM   82  H47 UNL     1      -0.225   1.723  -1.206  1.00  0.00           H  
HETATM   83  H48 UNL     1       1.474   1.303  -1.314  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3   39
CONECT    3    4    7
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6   44   45   46
CONECT    7    8    9   47
CONECT    8   48
CONECT    9   10   11   49
CONECT   10   50
CONECT   11   12   13   51
CONECT   12   52   53   54
CONECT   13   14   34   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   34   60
CONECT   17   18   31   61
CONECT   18   19   62   63
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   29   64
CONECT   23   24   65   66
CONECT   24   25   26   67
CONECT   25   68
CONECT   26   27   28   69
CONECT   27   70
CONECT   28   29   71   72
CONECT   29   30   31
CONECT   30   73   74   75
CONECT   31   32   76
CONECT   32   33   77   78
CONECT   33   34   79   80
CONECT   34   35
CONECT   35   81   82   83
END

HMDB0033907
     RDKit          3D
Homodolicholide
 83 86  0  0  0  0  0  0  0  0999 V2000
   -7.0297    1.5413    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170    1.4979    1.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123    0.9272    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9972    0.2257   -0.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6403   -1.0854   -1.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3097    0.0645    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.0535   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023    2.4136   -0.5834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5989    0.1913    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -1.1210   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    0.4305   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304    0.0123   -1.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368   -0.2756    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.1803    1.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    1.0421    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    0.0566    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    0.2943    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    1.7487    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    2.2237    0.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824    1.5452    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867    2.2388    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0780    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.1816    0.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0559   -1.6184    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309   -2.4084    1.4145 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4817   -1.7952   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -3.1170   -1.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -1.5867   -0.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   -0.3233   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6392    0.7728   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.6070    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523   -1.0530   -1.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -1.4402   -0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -0.1581   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387    0.8577   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5661    1.8410    3.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5476    0.6230    2.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7568    2.3717    1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9834    2.0283    1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2722    0.8909   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -1.9200   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8156   -0.9846   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.3721   -1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3748   -0.7618    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0887   -0.2845   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7151    1.0339    0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.7863   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6455    2.6134    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861    0.5648    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336   -1.5434    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    1.5344   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934    0.7893   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.9026   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.3621   -2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -1.3557    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.6776    2.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9977    0.7064    2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    1.9649    1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.2045    2.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -0.9311    1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -0.0568    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4731    2.0989    2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    2.4138    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887   -0.4653    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.4957    0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0762    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -1.8976    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -3.3779    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   -1.1150   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -3.1980   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -1.5361   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.4843   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    0.3551   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3234   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433    1.5187   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.6151    0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343   -0.3783   -1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -2.0205   -1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -2.2175    0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.7445   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    0.3168   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    1.7226   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745    1.3032   -1.3140 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  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 13  1  0
 34 16  1  0
 31 17  1  0
 29 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
28-Homodolicholide	HMDB
2a,3a,22R,23R-Tetrahydroxy-b-homo-7-oxa-5a-stigmast-24(28)-en-6-one	HMDB

Chemical Formula

C₂₉H₄₈O₆

Average Molecular Weight

492.6878

Monoisotopic Molecular Weight

492.345089268

IUPAC Name

15-[(5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

Traditional Name

15-[(5E)-3,4-dihydroxy-5-isopropylhept-5-en-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0²,⁷.0¹²,¹⁶]octadecan-8-one

CAS Registry Number

86630-40-2

SMILES

C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+

InChI Key

LRRBQWHWKJDDAW-REZTVBANSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as brassinolides and derivatives. These are cholestane based steroid lactones containing benzo[c]indeno[5,4-e]oxepin-3-one.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Brassinolides and derivatives

Alternative Parents

Substituents

Brassinolide-skeleton
Caprolactone
Oxepane
Cyclic alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0033907)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0033907)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033907)

Source

Endogenous

Endogenous (HMDB: HMDB0033907)

Plant

Fabaceae (HMDB: HMDB0033907)

Animal

Animal (HMDB: HMDB0033907)

Exogenous

Food

Food (HMDB: HMDB0033907)

Pulse

Bean

Hyacinth bean (FooDB: FOOD00381)

Pulses (FooDB: FOOD00867)

Exogenous (HMDB: HMDB0033907)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0033907)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0033907)

Lipid metabolism pathway (HMDB: HMDB0033907)

Cellular process

Cell signaling (HMDB: HMDB0033907)

Biochemical process

Lipid transport (HMDB: HMDB0033907)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0033907)

Molecular messenger

Signaling molecule (HMDB: HMDB0033907)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0033907)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 228 °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	0.026 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.25	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	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	135.78 m³·mol⁻¹	ChemAxon
Polarizability	56.41 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]+	214.823	31661259
DarkChem	[M-H]-	209.36	31661259
DeepCCS	[M-2H]-	251.68	30932474
DeepCCS	[M+Na]+	226.907	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	218.4	32859911
AllCCS	[M+NH4]+	221.5	32859911
AllCCS	[M+Na]+	221.9	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	218.4	32859911
AllCCS	[M+HCOO]-	221.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.36 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5977 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.01 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3333.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	168.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	150.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	215.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	655.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	698.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	86.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1094.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	624.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1644.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	504.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	167.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	158.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Homodolicholide	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3256.1	Standard polar	33892256
Homodolicholide	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3398.2	Standard non polar	33892256
Homodolicholide	C\C=C(/C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3909.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Homodolicholide,1TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4013.1	Semi standard non polar	33892256
Homodolicholide,1TMS,isomer #2	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3993.3	Semi standard non polar	33892256
Homodolicholide,1TMS,isomer #3	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	4042.2	Semi standard non polar	33892256
Homodolicholide,1TMS,isomer #4	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4039.1	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	3901.4	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3938.1	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3922.8	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #4	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3887.4	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #5	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3875.8	Semi standard non polar	33892256
Homodolicholide,2TMS,isomer #6	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	4020.5	Semi standard non polar	33892256
Homodolicholide,3TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O)CC4(C)C3CCC12C	3781.4	Semi standard non polar	33892256
Homodolicholide,3TMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3772.9	Semi standard non polar	33892256
Homodolicholide,3TMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3853.7	Semi standard non polar	33892256
Homodolicholide,3TMS,isomer #4	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3819.5	Semi standard non polar	33892256
Homodolicholide,4TMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C)C(O[Si](C)(C)C)CC4(C)C3CCC12C	3703.1	Semi standard non polar	33892256
Homodolicholide,1TBDMS,isomer #1	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4242.4	Semi standard non polar	33892256
Homodolicholide,1TBDMS,isomer #2	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4231.2	Semi standard non polar	33892256
Homodolicholide,1TBDMS,isomer #3	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4264.7	Semi standard non polar	33892256
Homodolicholide,1TBDMS,isomer #4	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4267.5	Semi standard non polar	33892256
Homodolicholide,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)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C	4365.5	Semi standard non polar	33892256
Homodolicholide,2TBDMS,isomer #2	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4385.4	Semi standard non polar	33892256
Homodolicholide,2TBDMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4374.0	Semi standard non polar	33892256
Homodolicholide,2TBDMS,isomer #4	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4352.4	Semi standard non polar	33892256
Homodolicholide,2TBDMS,isomer #5	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4336.1	Semi standard non polar	33892256
Homodolicholide,2TBDMS,isomer #6	C/C=C(\C(C)C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4466.7	Semi standard non polar	33892256
Homodolicholide,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)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O)CC4(C)C3CCC12C	4453.8	Semi standard non polar	33892256
Homodolicholide,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)C1CCC2C3COC(=O)C4CC(O)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4449.4	Semi standard non polar	33892256
Homodolicholide,3TBDMS,isomer #3	C/C=C(\C(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4506.8	Semi standard non polar	33892256
Homodolicholide,3TBDMS,isomer #4	C/C=C(\C(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3COC(=O)C4CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC12C	4472.0	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 - Homodolicholide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-1416900000-16963be285e394e968fc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodolicholide GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2211439000-7ab1e8d03d8a018d0580	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Homodolicholide 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 - Homodolicholide 10V, Positive-QTOF	splash10-002f-0102900000-ec215e68bbbed33ded11	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 20V, Positive-QTOF	splash10-03di-5809600000-b455ff51508939a22f51	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 40V, Positive-QTOF	splash10-03di-6904100000-3cb5a54c467d0f6711ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 10V, Negative-QTOF	splash10-0006-0000900000-85e746d7362037662088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 20V, Negative-QTOF	splash10-001i-6204900000-485fab7493388383a0ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 40V, Negative-QTOF	splash10-001i-9302200000-cafbb2cbc138a12c23e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 10V, Positive-QTOF	splash10-014j-0003900000-fb5dd67b9a58e5b73073	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 20V, Positive-QTOF	splash10-002e-3309200000-f8c518ec2e63140478ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 40V, Positive-QTOF	splash10-052g-9422000000-406faaa4e8df218a7a6f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 10V, Negative-QTOF	splash10-0006-0001900000-8af49296a318cd1d717b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 20V, Negative-QTOF	splash10-01po-9405400000-5e353019918c2ff4bebd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Homodolicholide 40V, Negative-QTOF	splash10-052n-1005900000-78954c278fc399792a23	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012103

KNApSAcK ID

C00013480

Chemspider ID

35013676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13517130

PDB ID

Not Available

ChEBI ID

168025

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1839181

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 Homodolicholide (HMDB0033907)

MOL for HMDB0033907 (Homodolicholide)

3D MOL for HMDB0033907 (Homodolicholide)

3D SDF for HMDB0033907 (Homodolicholide)

3D-SDF for HMDB0033907 (Homodolicholide)

PDB for HMDB0033907 (Homodolicholide)

3D PDB for HMDB0033907 (Homodolicholide)

SMILES for HMDB0033907 (Homodolicholide)

INCHI for HMDB0033907 (Homodolicholide)

Structure for HMDB0033907 (Homodolicholide)

3D Structure for HMDB0033907 (Homodolicholide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra