Structure Database (LMSD)

Common Name
1-Hydroxyvitamin D3 3-D-glucopyranoside
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-3-D-glucopyranoside
Synonyms
LM ID
LMST03020671
Formula
C33H52O8
Exact Mass
Calculate m/z
576.36622
Status
Curated
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)
HVQXEPIFQWOABC-IORSAUDJSA-N
InChi (Click to copy)
InChI=1S/C33H52O8/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-33(24,25)5)11-12-22-16-23(17-26(34)20(22)4)40-32-29(37)27(35)28(36)30(41-32)31(38)39/h11-12,18-19,23-30,32,34-37H,4,6-10,13-17H2,1-3,5H3,(H,38,39)/b21-11+,22-12-/t19-,23-,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)[C@@H](O)C[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
166749
PubChem CID
24779645

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 589.78
Topological Polar Surface Area 138.75
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 6.51
Molar Refractivity 159.35

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Created at
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Updated at
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