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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:55:32 UTC

Update Date

2022-03-07 03:17:39 UTC

HMDB ID

HMDB0060114

Secondary Accession Numbers

HMDB60114

Metabolite Identification

Common Name

24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3

Description

This compound belongs to the family of Steroids and Steroid Derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often anÂ alkyl groupÂ at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Structure

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

  Mrv0541 05091313552D          

 26 28  0  0  0  0            999 V2000
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15 10  1  0  0  0  0
 16  2  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  6  0  0  0
 21  9  1  6  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  6  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 19 25  1  1  0  0  0
 22 26  1  1  0  0  0
M  END

HMDB0060114
     RDKit          3D
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0572   -1.2365    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.3830    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.0790   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1326    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    0.1825   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.1464    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.2187    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.2607    2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.3881    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.1673    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0798   -1.6564    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.4688   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3238   -0.0086   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.0114   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.3005   -0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7956   -0.1278   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0892   -1.5903   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.4936    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    1.9720    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    2.7393    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.2943   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.4128   -2.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    1.1114   -3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.1572   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.2260   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969    0.9684    0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.7232    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.4602    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.4065    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.4541   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.2088    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.5076    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -1.3086    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.2460    3.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.3669    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.4832    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2074    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.8822    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -2.0082   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.5723   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.9642   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    0.7413   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.9671   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    0.7661   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    1.4322   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.3183   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -2.2185    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.6868   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.9974   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    0.2345    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.2471    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.4283   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.4444   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.2890   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.6104   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    0.5680   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3558   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.1119   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.5285   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    0.5110    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 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  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 12  6  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  6
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  6
 26 60  1  0
M  END

  Mrv0541 05091313552D          

 26 28  0  0  0  0            999 V2000
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  6  0  0  0
 15 10  1  0  0  0  0
 16  2  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20  8  1  0  0  0  0
 20 15  1  6  0  0  0
 21  9  1  6  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  3  1  6  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  2  0  0  0  0
 19 25  1  1  0  0  0
 22 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060114

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1

> <INCHI_KEY>
AOVGFTJYESGAEA-ZSCXDZJGSA-N

> <FORMULA>
C23H34O3

> <MOLECULAR_WEIGHT>
358.5143

> <EXACT_MASS>
358.250794954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.2910586878411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]butanal

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
2.7222725730000006

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.202338005528674

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.378725543420334

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148134

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
107.08479999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]butanal

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060114
     RDKit          3D
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0572   -1.2365    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.3830    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.0790   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1326    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    0.1825   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.1464    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.2187    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.2607    2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.3881    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.1673    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0798   -1.6564    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.4688   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3238   -0.0086   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.0114   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.3005   -0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7956   -0.1278   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0892   -1.5903   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.4936    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    1.9720    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    2.7393    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.2943   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.4128   -2.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    1.1114   -3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.1572   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.2260   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969    0.9684    0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.7232    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.4602    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.4065    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.4541   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.2088    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.5076    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -1.3086    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.2460    3.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.3669    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.4832    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2074    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.8822    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -2.0082   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.5723   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.9642   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    0.7413   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.9671   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    0.7661   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    1.4322   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.3183   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -2.2185    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.6868   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.9974   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    0.2345    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.2471    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.4283   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.4444   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.2890   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.6104   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    0.5680   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3558   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.1119   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.5285   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    0.5110    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 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  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 12  6  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  6
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  6
 26 60  1  0
M  END

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   9.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.590  11.313   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.925  11.313   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   23                                                            
CONECT    4    5   11                                                       
CONECT    5    4   17                                                       
CONECT    6    7   17                                                       
CONECT    7    6   18                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   12   15                                                       
CONECT   11    4   23                                                       
CONECT   12   10   24                                                       
CONECT   13   18   19                                                       
CONECT   14   19   22                                                       
CONECT   15    1   10   20                                                  
CONECT   16    2   18   22                                                  
CONECT   17    5    6   21                                                  
CONECT   18    7   13   16                                                  
CONECT   19   13   14   25                                                  
CONECT   20    8   15   23                                                  
CONECT   21    9   17   23                                                  
CONECT   22   14   16   26                                                  
CONECT   23    3   11   20   21                                             
CONECT   24   12                                                            
CONECT   25   19                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0060114
HETATM    1  C1  UNL     1       5.057  -1.237   1.227  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.963  -0.383   0.226  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.616  -0.079  -0.306  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.541  -0.133   0.455  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.244   0.182  -0.147  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.116   0.146   0.572  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.212  -0.219   1.986  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.066  -0.261   2.725  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.231   0.388   2.012  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.350  -0.167   0.648  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.080  -1.656   0.565  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.138   0.469  -0.078  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.324  -0.009  -1.458  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.819  -0.011  -1.634  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.416   0.301  -0.236  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.796  -0.128  -0.141  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.089  -1.590  -0.283  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.572   0.494   0.981  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.565   1.972   0.779  1.00  0.00           C  
HETATM   20  O1  UNL     1      -6.079   2.739   1.583  1.00  0.00           O  
HETATM   21  C20 UNL     1       3.510   0.294  -1.745  1.00  0.00           C  
HETATM   22  C21 UNL     1       4.874   0.413  -2.365  1.00  0.00           C  
HETATM   23  O2  UNL     1       4.801   1.111  -3.567  1.00  0.00           O  
HETATM   24  C22 UNL     1       5.835   1.157  -1.465  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.179   0.226  -0.319  1.00  0.00           C  
HETATM   26  O3  UNL     1       6.897   0.968   0.621  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.193  -1.723   1.674  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.038  -1.460   1.617  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.675  -0.406   1.486  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.141   0.454  -1.183  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.732  -1.209   2.139  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.894   0.508   2.520  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.395  -1.309   2.961  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.003   0.246   3.727  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.086   0.367   2.671  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.960   1.483   1.923  1.00  0.00           H  
HETATM   37  H11 UNL     1      -2.442  -2.207   1.447  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.990  -1.882   0.476  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.516  -2.008  -0.395  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.381   1.572  -0.058  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.854  -0.964  -1.711  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.914   0.741  -2.187  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.210  -0.967  -2.006  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.167   0.766  -2.366  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.374   1.432  -0.226  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.312   0.318  -1.073  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.721  -2.219   0.527  1.00  0.00           H  
HETATM   48  H22 UNL     1      -6.217  -1.687  -0.255  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.807  -1.997  -1.276  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.686   0.235   0.862  1.00  0.00           H  
HETATM   51  H25 UNL     1      -5.247   0.247   1.989  1.00  0.00           H  
HETATM   52  H26 UNL     1      -5.107   2.428  -0.085  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.942  -0.444  -2.331  1.00  0.00           H  
HETATM   54  H28 UNL     1       2.984   1.289  -1.753  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.282  -0.610  -2.493  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.377   0.568  -4.295  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.771   1.356  -2.012  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.415   2.112  -1.098  1.00  0.00           H  
HETATM   59  H33 UNL     1       6.893  -0.529  -0.735  1.00  0.00           H  
HETATM   60  H34 UNL     1       7.733   0.511   0.884  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   25
CONECT    3    4    4   21
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   12
CONECT    7    8   31   32
CONECT    8    9   33   34
CONECT    9   10   35   36
CONECT   10   11   12   15
CONECT   11   37   38   39
CONECT   12   13   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45
CONECT   16   17   18   46
CONECT   17   47   48   49
CONECT   18   19   50   51
CONECT   19   20   20   52
CONECT   21   22   53   54
CONECT   22   23   24   55
CONECT   23   56
CONECT   24   25   57   58
CONECT   25   26   59
CONECT   26   60
END

HMDB0060114
     RDKit          3D
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3
 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0572   -1.2365    1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.3830    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156   -0.0790   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1326    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    0.1825   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    0.1464    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120   -0.2187    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -0.2607    2.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    0.3881    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.1673    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0798   -1.6564    0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382    0.4688   -0.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3238   -0.0086   -1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8192   -0.0114   -1.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4155    0.3005   -0.2357 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7956   -0.1278   -0.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0892   -1.5903   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.4936    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650    1.9720    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    2.7393    1.5827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.2943   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.4128   -2.3649 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8008    1.1114   -3.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.1572   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    0.2260   -0.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8969    0.9684    0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931   -1.7232    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382   -1.4602    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6753   -0.4065    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410    0.4541   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.2088    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    0.5076    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -1.3086    2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    0.2460    3.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.3669    2.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605    1.4832    1.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -2.2074    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.8822    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -2.0082   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    1.5723   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -0.9642   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9135    0.7413   -2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.9671   -2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    0.7661   -2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    1.4322   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.3183   -1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208   -2.2185    0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -1.6868   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072   -1.9974   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859    0.2345    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469    0.2471    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    2.4283   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -0.4444   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    1.2890   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -0.6104   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    0.5680   -4.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3558   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147    2.1119   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933   -0.5285   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7329    0.5110    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 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  2  0
  3 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25  2  1  0
 12  6  1  0
 15 10  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  6
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  6
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  0
 18 51  1  0
 19 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  6
 23 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  6
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₃

Average Molecular Weight

358.5143

Monoisotopic Molecular Weight

358.250794954

IUPAC Name

(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]butanal

Traditional Name

(3S)-3-[(1S,3aR,4E,7aS)-4-{2-[(1E,3R,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]butanal

CAS Registry Number

Not Available

SMILES

C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C

InChI Identifier

InChI=1S/C23H34O3/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,12,15,19-22,25-26H,2,4-5,8-11,13-14H2,1,3H3/b17-6+,18-7+/t15-,19+,20-,21+,22+,23-/m0/s1

InChI Key

AOVGFTJYESGAEA-ZSCXDZJGSA-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

Polycyclic triterpenoid
Triterpenoid
Cyclic alcohol
Alpha-hydrogen aldehyde
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0060114)

Source

Exogenous

Exogenous (HMDB: HMDB0060114)

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
Water Solubility	0.017 g/L	ALOGPS
logP	4.2	ALOGPS
logP	2.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	14.38	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.08 m³·mol⁻¹	ChemAxon
Polarizability	42.29 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	187.237	31661259
DarkChem	[M-H]-	182.219	31661259
DeepCCS	[M-2H]-	219.343	30932474
DeepCCS	[M+Na]+	194.768	30932474
AllCCS	[M+H]+	193.9	32859911
AllCCS	[M+H-H2O]+	191.2	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.1	32859911
AllCCS	[M-H]-	194.1	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	196.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3	C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C	3873.0	Standard polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3	C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C	2898.5	Standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3	C[C@@H](CC=O)[C@@H]1CC[C@@H]2\C(CCC[C@@]12C)=C\C=C1/C[C@@H](O)C[C@@H](O)C1=C	3333.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O[Si](C)(C)C)C[C@H]1O	3096.6	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O[Si](C)(C)C	3101.2	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O)C[C@H]1O	3158.6	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3049.4	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@H]1O	3084.2	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O)C[C@H]1O[Si](C)(C)C	3086.3	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3043.5	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3057.0	Standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@H]1O[Si](C)(C)C	3428.6	Standard polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	3330.7	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TBDMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	3316.3	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,1TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@H]1O	3396.1	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3480.4	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TBDMS,isomer #2	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O	3533.3	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,2TBDMS,isomer #3	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O)C[C@H]1O[Si](C)(C)C(C)(C)C	3507.5	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3674.7	Semi standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3636.1	Standard non polar	33892256
24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3,3TBDMS,isomer #1	C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)C=CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1O[Si](C)(C)C(C)(C)C	3623.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-1039000000-1245884f336de479842c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 GC-MS (2 TMS) - 70eV, Positive	splash10-000i-3001900000-40262cc33d34b456f75c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 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 - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 10V, Positive-QTOF	splash10-006x-0019000000-725a1a611b779b266d9d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 20V, Positive-QTOF	splash10-00dl-0496000000-d626999e1188be7def22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 40V, Positive-QTOF	splash10-0gb9-2492000000-8caa0d02bc0b47da1e1c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 10V, Negative-QTOF	splash10-0a4i-0009000000-58b1f2cd0c0627b5a414	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 20V, Negative-QTOF	splash10-0a4r-0009000000-283c31ea4c2ca6a2ce59	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 40V, Negative-QTOF	splash10-0006-7249000000-b4e87a4a0b5b2d6dea7f	2017-10-06	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769828

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]
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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3 (HMDB0060114)

MOL for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

3D MOL for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

3D SDF for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

3D-SDF for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

PDB for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

3D PDB for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

SMILES for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

INCHI for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

Structure for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

3D Structure for HMDB0060114 (24,25,26,27-Tetranor-23-oxo-hydroxyvitamin D3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra