Structure Database (LMSD)

Systematic Name
(3S,6R)-9,10-seco-5(10),6,7-cholestatrien-3-ol
Synonyms
LM ID
LMST03020229
Formula
C27H44O
Exact Mass
Calculate m/z
384.339215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Abutilon (#3630)
Magnoliopsida (#3398)
Studies on vitamin D and related compounds XXII†‡: New reactions and products in vitamin D3 photochemistry,
Recueil, 1972

String Representations

InChiKey (Click to copy)
YZGASHZUSKGPDO-MNHCFFFESA-N
InChi (Click to copy)
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h13,19,21,24-26,28H,6-11,14-18H2,1-5H3/t12-,21+,24-,25+,26-,27+/m0/s1
SMILES (Click to copy)
[C@](=C([H])C1=C(C)CC[C@H](O)C1)=C1[C@]2([H])CC[C@@]([H])([C@@]2(C)CCC1)[C@]([H])(C)CCCC(C)C

Other Databases

CHEBI ID
172964
LIPIDBANK ID
VVD0256
PubChem CID
5283716

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 439.45
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.89
Molar Refractivity 120.69

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Created at
-
Updated at
24th Feb 2024