Structure Database (LMSD)

Common Name
Vitamin D2 3-glucuronide
Systematic Name
Synonyms
LM ID
LMST03010072
Formula
C34H52O7
Exact Mass
Calculate m/z
572.371305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
NLCXHIGBBJLZMX-AODZYSBKSA-N
InChi (Click to copy)
InChI=1S/C34H52O7/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-34(26,27)6)12-13-24-18-25(14-11-21(24)4)40-33-30(37)28(35)29(36)31(41-33)32(38)39/h9-10,12-13,19-20,22,25-31,33,35-37H,4,7-8,11,14-18H2,1-3,5-6H3,(H,38,39)/b10-9+,23-12+,24-13-/t20-,22+,25+,26+,27-,28-,29-,30+,31-,33+,34+/m0/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/[C@H](C)C(C)C)/C[C@H](O[C@H]2[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O2)O)C1

Other Databases

HMDB ID
HMDB10344
PubChem CID
44263348

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 595.65
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 7.28
Molar Refractivity 161.90

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Created at
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Updated at
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