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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 14:26:40 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Description

5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r)-5-[2-[(1s,7as)-1-[(1s)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1h-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652308302116362D          

 30 32  0  0  0  0            999 V2000
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5889    3.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0254353
     RDKit          3D
Maxacalcitriol
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 29  2  1  0
 12  6  1  0
 15 10  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
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  9 40  1  0
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 30 72  1  0
M  END


  Mrv1652308302116362D          

 30 32  0  0  0  0            999 V2000
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0242365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3

> <INCHI_KEY>
DTXXSJZBSTYZKE-UHFFFAOYSA-N

> <FORMULA>
C26H42O4

> <MOLECULAR_WEIGHT>
418.618

> <EXACT_MASS>
418.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
49.604173460133296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
2.7929602256666675

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.052180234613292

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.344487360726394

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6581679197757406

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
123.83059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254353
     RDKit          3D
Maxacalcitriol
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.5454   -1.8344    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.6845   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -0.0803   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3021    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.2623    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.0591    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.7806    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.8442    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.2377    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.1996    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.0841    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.6966    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.5255   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.0529   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.4990    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.1311    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.2534    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    0.2980    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -0.7723   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -0.3721   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    0.4305   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.4501    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    0.7979   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.6033   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.7964   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.9798   -2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -0.0774   -3.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270    1.2029   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0016   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    0.4466    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.3510    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -2.2553    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.9349    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    0.9032   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.1748    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.3012    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -2.6189    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -2.3520    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.3525    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.8886    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    0.5219    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    1.8008    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    1.7872    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.7885    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.0776   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    1.5158   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3186   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.1435   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.5916    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.2383    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.3192    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.3283    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -0.0451    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.5316    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.2936   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -1.2817   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659    0.2021   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4395   -1.5251   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5181   -0.1189    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754   -0.3415    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6660    0.3662   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036    1.9108   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    0.4595   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    1.9045   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.7825   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.4059   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.9058   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2804   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.0696   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    1.4256   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -0.6715   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593    0.8924    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  2  1  0
 12  6  1  0
 15 10  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864  -5.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.864  -6.693   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.198  -7.463   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.198  -9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.864  -9.773   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530  -9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -7.463   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.197  -9.773   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.531  -9.773   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.036   0.999   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.287   2.552   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.189   4.017   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.841   5.161   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.365   6.626   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.111   8.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.830   7.102   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.099   6.150   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    3    8   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   16                                                            
CONECT   23    7                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0242365
HETATM    1  C1  UNL     1       6.026  -0.947   2.304  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.223  -0.777   1.023  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.078  -0.749   0.073  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.868  -0.524   0.489  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.718  -0.483  -0.367  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.482  -0.244   0.117  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.307  -0.017   1.570  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.134   0.200   1.884  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.828   1.173   0.970  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.649   0.929  -0.484  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.059   2.208  -1.094  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.331  -0.209  -0.770  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.509  -1.420  -0.829  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.953  -0.986  -0.756  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.861   0.472  -1.218  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.139   1.184  -1.018  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.020   2.636  -1.430  1.00  0.00           C  
HETATM   18  O1  UNL     1      -4.156   0.581  -1.760  1.00  0.00           O  
HETATM   19  C18 UNL     1      -5.269   0.210  -1.090  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.137  -0.770   0.019  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.518  -1.061   0.635  1.00  0.00           C  
HETATM   22  C21 UNL     1      -6.340  -2.057   1.755  1.00  0.00           C  
HETATM   23  C22 UNL     1      -7.086   0.215   1.228  1.00  0.00           C  
HETATM   24  O2  UNL     1      -7.382  -1.603  -0.293  1.00  0.00           O  
HETATM   25  C23 UNL     1       5.476  -0.993  -1.333  1.00  0.00           C  
HETATM   26  C24 UNL     1       6.399   0.158  -1.713  1.00  0.00           C  
HETATM   27  O3  UNL     1       5.604   1.295  -1.804  1.00  0.00           O  
HETATM   28  C25 UNL     1       7.513   0.376  -0.754  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.549  -0.602   0.385  1.00  0.00           C  
HETATM   30  O4  UNL     1       8.508  -0.156   1.294  1.00  0.00           O  
HETATM   31  H1  UNL     1       5.101  -1.080   2.813  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.920  -0.956   2.938  1.00  0.00           H  
HETATM   33  H3  UNL     1       3.710  -0.351   1.558  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.788  -0.641  -1.424  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.987   0.774   1.959  1.00  0.00           H  
HETATM   36  H6  UNL     1       1.625  -0.965   2.084  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.172   0.671   2.911  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.651  -0.766   2.000  1.00  0.00           H  
HETATM   39  H9  UNL     1      -0.482   2.209   1.265  1.00  0.00           H  
HETATM   40  H10 UNL     1      -1.899   1.162   1.264  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.049   2.174  -2.177  1.00  0.00           H  
HETATM   42  H12 UNL     1      -0.540   3.053  -0.599  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.011   2.236  -0.686  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.721   0.036  -1.809  1.00  0.00           H  
HETATM   45  H15 UNL     1      -0.396  -1.920  -1.836  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.256  -2.170  -0.051  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.302  -1.069   0.297  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.630  -1.587  -1.378  1.00  0.00           H  
HETATM   49  H19 UNL     1      -1.583   0.386  -2.304  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.501   1.144   0.048  1.00  0.00           H  
HETATM   51  H21 UNL     1      -3.994   2.905  -1.946  1.00  0.00           H  
HETATM   52  H22 UNL     1      -2.265   2.795  -2.209  1.00  0.00           H  
HETATM   53  H23 UNL     1      -2.830   3.327  -0.597  1.00  0.00           H  
HETATM   54  H24 UNL     1      -5.885   1.056  -0.708  1.00  0.00           H  
HETATM   55  H25 UNL     1      -5.953  -0.277  -1.855  1.00  0.00           H  
HETATM   56  H26 UNL     1      -4.749  -1.762  -0.283  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.507  -0.414   0.861  1.00  0.00           H  
HETATM   58  H28 UNL     1      -5.270  -2.167   1.988  1.00  0.00           H  
HETATM   59  H29 UNL     1      -6.822  -1.690   2.694  1.00  0.00           H  
HETATM   60  H30 UNL     1      -6.780  -3.046   1.512  1.00  0.00           H  
HETATM   61  H31 UNL     1      -7.794   0.654   0.508  1.00  0.00           H  
HETATM   62  H32 UNL     1      -7.668  -0.042   2.139  1.00  0.00           H  
HETATM   63  H33 UNL     1      -6.286   0.949   1.451  1.00  0.00           H  
HETATM   64  H34 UNL     1      -8.317  -1.294  -0.191  1.00  0.00           H  
HETATM   65  H35 UNL     1       4.623  -0.943  -1.989  1.00  0.00           H  
HETATM   66  H36 UNL     1       6.020  -1.969  -1.392  1.00  0.00           H  
HETATM   67  H37 UNL     1       6.825  -0.046  -2.726  1.00  0.00           H  
HETATM   68  H38 UNL     1       5.045   1.364  -0.974  1.00  0.00           H  
HETATM   69  H39 UNL     1       8.490   0.354  -1.293  1.00  0.00           H  
HETATM   70  H40 UNL     1       7.439   1.429  -0.362  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.890  -1.576   0.003  1.00  0.00           H  
HETATM   72  H42 UNL     1       9.338   0.017   0.814  1.00  0.00           H  
CONECT    1    2    2   31   32
CONECT    2    3   29
CONECT    3    4    4   25
CONECT    4    5   33
CONECT    5    6    6   34
CONECT    6    7   12
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   12   15
CONECT   11   41   42   43
CONECT   12   13   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49
CONECT   16   17   18   50
CONECT   17   51   52   53
CONECT   18   19
CONECT   19   20   54   55
CONECT   20   21   56   57
CONECT   21   22   23   24
CONECT   22   58   59   60
CONECT   23   61   62   63
CONECT   24   64
CONECT   25   26   65   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69   70
CONECT   29   30   71
CONECT   30   72
END

HMDB0254353
     RDKit          3D
Maxacalcitriol
 72 74  0  0  0  0  0  0  0  0999 V2000
    6.5454   -1.8344    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -0.6845   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -0.0803   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3021    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.2623    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    0.0591    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.7806    2.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7745   -1.8442    1.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -1.2377    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.1996    1.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    1.0841    2.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4960    0.6966    0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.5255   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.0529   -0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.4990    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -0.1311    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.2534    2.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825    0.2980    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038   -0.7723   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7668   -0.3721   -1.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    0.4305   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4801   -0.4501    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    0.7979   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3627    1.6033   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.7964   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.9798   -2.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -0.0774   -3.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4270    1.2029   -1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.0016   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3556    0.4466    0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -2.3510    0.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372   -2.2553    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000   -0.9349    1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    0.9032   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -0.1748    2.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648   -1.3012    2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -2.6189    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -2.3520    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -1.3525    2.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809   -1.8886    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075    0.5219    3.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654    1.8008    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    1.7872    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.7885    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.0776   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    1.5158   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.3186   -1.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.1435   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9550    1.5916    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0915   -1.2383    0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744   -0.3192    2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8914    1.3283    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904   -0.0451    3.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0532   -1.5316    0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058   -1.2936   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332   -1.2817   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3659    0.2021   -2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4395   -1.5251   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5181   -0.1189    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8754   -0.3415    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6660    0.3662   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0036    1.9108   -2.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9499    0.4595   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    1.9045   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974    1.7825   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.4059   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1513    1.9058   -3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329    0.2804   -4.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    2.0696   -0.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056    1.4256   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4057   -0.6715   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6593    0.8924    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
  3 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29  2  1  0
 12  6  1  0
 15 10  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 11 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 17 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 22 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 30 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₆H₄₂O₄

Average Molecular Weight

418.618

Monoisotopic Molecular Weight

418.308309832

IUPAC Name

5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol

Traditional Name

5-(2-{1-[1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene}ethylidene)-4-methylidenecyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

CC(OCCC(C)(C)O)C1CCC2C(CCCC12C)=CC=C1CC(O)CC(O)C1=C

InChI Identifier

InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3

InChI Key

DTXXSJZBSTYZKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	4.5	ALOGPS
logP	2.79	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	123.83 m³·mol⁻¹	ChemAxon
Polarizability	49.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.455	30932474
DeepCCS	[M+Na]+	209.769	30932474
AllCCS	[M+H]+	208.4	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.3	32859911
AllCCS	[M+Na]+	210.8	32859911
AllCCS	[M-H]-	202.3	32859911
AllCCS	[M+Na-2H]-	204.1	32859911
AllCCS	[M+HCOO]-	206.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3308.9	Semi standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3156.8	Standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C)CC1O	3752.8	Standard polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3338.4	Semi standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3157.8	Standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TMS,isomer #3	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O[Si](C)(C)C	3737.8	Standard polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3426.6	Semi standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3299.8	Standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C)CC(O)CC1O[Si](C)(C)C	3658.2	Standard polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	3543.5	Semi standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	3391.1	Standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,1TBDMS,isomer #2	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O[Si](C)(C)C(C)(C)C)CC1O	3863.4	Standard polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3911.8	Semi standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3750.9	Standard non polar	33892256
(1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol,2TBDMS,isomer #1	C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)CC1O	3817.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-5029400000-83fecad86110f8951baa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-03	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 - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 10V, Positive-QTOF	splash10-0gc0-0259800000-a1209a7312496858b579	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 20V, Positive-QTOF	splash10-014i-4397100000-72f9053d45666a00f2b5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 40V, Positive-QTOF	splash10-01p9-3890000000-67e5a9fb71015916c72c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 10V, Negative-QTOF	splash10-0uxr-2901400000-d8e1934b6884ef00a16f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 20V, Negative-QTOF	splash10-03di-1339000000-fb5fa99a8e2ebb19b4ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 40V, Negative-QTOF	splash10-01b9-9864200000-c7d48638444af21d298f	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3878

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4018

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (HMDB0242365)

MOL for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D MOL for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D SDF for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D-SDF for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

PDB for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D PDB for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

SMILES for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

INCHI for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

Structure for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

3D Structure for HMDB0242365 ((1R)-5-[2-[(1S,7As)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra