Structure Database (LMSD)

O OH OH OH O HO H O H H
Common Name
Vitamin D2 glucosiduronate
Systematic Name
(5Z,7E,22E)-(3S,24S)-9,10-seco-5,7,10(19),22-ergostatetraen-3-glucosiduronate
Synonyms
LM ID
LMST03010070
Formula
C34H52O7
Exact Mass
Calculate m/z
572.371305
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NLCXHIGBBJLZMX-OVLJJSMRSA-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-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)/C=C/[C@@H](C)C(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

References

Other Databases

PubChem CID
24779619

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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