Structure Database (LMSD)

Common Name
1-Hydroxyvitamin D3 cellobioside
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-3-cellobioside
Synonyms
LM ID
LMST03020670
Formula
C39H64O12
Exact Mass
Calculate m/z
724.43978
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)
YEPVLSBVPOTXGK-KKUJWFSYSA-N
InChi (Click to copy)
InChI=1S/C39H64O12/c1-20(2)8-6-9-21(3)26-13-14-27-23(10-7-15-39(26,27)5)11-12-24-16-25(17-28(42)22(24)4)48-37-35(47)33(45)36(30(19-41)50-37)51-38-34(46)32(44)31(43)29(18-40)49-38/h11-12,20-21,25-38,40-47H,4,6-10,13-19H2,1-3,5H3/b23-11+,24-12-/t21-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](CO)O3)C\2)/C1

Other Databases

CHEBI ID
185813
PubChem CID
24779644

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 5
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 719.02
Topological Polar Surface Area 202.90
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 12
logP 6.24
Molar Refractivity 194.97

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Created at
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Updated at
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