Structure Database (LMSD)

Common Name
1,25-Dihydroxyvitamin D3 3-glycoside
Systematic Name
(5Z,7E)-(1S,3R)-1,25-dihydroxy-9,10-seco-5,7,10(19)-cholestatrien-3-glycoside
Synonyms
LM ID
LMST03020611
Formula
C33H54O8
Exact Mass
Calculate m/z
578.38187
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)
UCQHUTIFFMTBFB-DAHKFYDDSA-N
InChi (Click to copy)
InChI=1S/C33H54O8/c1-19(8-6-14-32(3,4)39)24-12-13-25-21(9-7-15-33(24,25)5)10-11-22-16-23(17-26(35)20(22)2)40-31-30(38)29(37)28(36)27(18-34)41-31/h10-11,19,23-31,34-39H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-,28-,29+,30-,31-,33-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(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](CO)O3)C\2)/C1

Other Databases

PubChem CID
21764985

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 592.42
Topological Polar Surface Area 141.91
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 6.10
Molar Refractivity 161.26

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Created at
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Updated at
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