Structure Database (LMSD)

Common Name
3'-O-Aminopropyl-25-hydroxyvitamin D3
Systematic Name
(5Z,7E)-(3S)-3-(3'-O-amino-propyl)-9,10-seco-5,7,10(19)-cholestatriene-3,25-triol
Synonyms
LM ID
LMST03020684
Formula
C30H51NO2
Exact Mass
Calculate m/z
457.391979
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)
RAIPMHBURQASRR-BAUWAPLESA-N
InChi (Click to copy)
InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1
SMILES (Click to copy)
C1(=C/C=C2\C(=C)CC[C@H](OCCCN)C\2)/CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]/12[H]

Other Databases

CHEBI ID
191921
PubChem CID
12020395
Cayman ID
23122

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 511.14
Topological Polar Surface Area 55.48
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 8.25
Molar Refractivity 142.06

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Updated at
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