Structure Database (LMSD)

Systematic Name
3β,23S,25-dihydroxyvitamin D3
Synonyms
LM ID
LMST03020689
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
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]

String Representations

InChiKey (Click to copy)
JVBPQHSRTHJMLM-VCAQAZSGSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-18-8-11-22(28)16-21(18)10-9-20-7-6-14-27(5)24(12-13-25(20)27)19(2)15-23(29)17-26(3,4)30/h9-10,19,22-25,28-30H,1,6-8,11-17H2,2-5H3/b20-9+,21-10-/t19-,22-,23+,24-,25+,27-/m1/s1
SMILES (Click to copy)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@@](C)([H])C[C@H](O)CC(O)(C)C)/C[C@H](O)C1

Other Databases

HMDB ID
HMDB06720
CHEBI ID
188276
PubChem CID
44263351

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 457.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.56
Molar Refractivity 125.57

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Created at
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Updated at
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