Structure Database (LMSD)

Common Name
Vitamin D3 glucosiduronate
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-glucosiduronate
Synonyms
LM ID
LMST03020610
Formula
C33H52O7
Exact Mass
Calculate m/z
560.371305
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)
HSMHKPFJPOTDCW-MFDWXRHISA-N
InChi (Click to copy)
InChI=1S/C33H52O7/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-33(25,26)5)12-13-23-18-24(14-11-20(23)3)39-32-29(36)27(34)28(35)30(40-32)31(37)38/h12-13,19,21,24-30,32,34-36H,3,6-11,14-18H2,1-2,4-5H3,(H,37,38)/b22-12+,23-13-/t21-,24+,25-,26+,27+,28+,29-,30+,32-,33-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]2([H])/C(=C/C=C2\C(=C)CC[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C\2)/C1

Other Databases

CHEBI ID
166755
PubChem CID
24779623

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 580.99
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.25
Molar Refractivity 157.44

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Created at
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Updated at
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