Structure Database (LMSD)

Common Name
25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether
Systematic Name
(5Z,7E)-25-hydroxy-9,10-seco-5,7,10(19)-cholestatrien 3R-(1,2-epoxy-propyl)ether
Synonyms
LM ID
LMST03020624
Formula
C29H46O3
Exact Mass
Calculate m/z
442.344695
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)
ZVTCDSVEACOJSM-DVVMEBMCSA-N
InChi (Click to copy)
InChI=1S/C29H46O3/c1-20-10-13-24(32-27-19-31-27)18-23(20)12-11-22-9-7-17-29(5)25(14-15-26(22)29)21(2)8-6-16-28(3,4)30/h11-12,21,24-27,30H,1,6-10,13-19H2,2-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27?,29-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)(O)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1OC1OC1

Other Databases

CHEBI ID
166752
PubChem CID
24779631

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 479.27
Topological Polar Surface Area 41.99
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 8.26
Molar Refractivity 133.28

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Created at
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Updated at
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