Structure Database (LMSD)

Common Name
inokosterone
Systematic Name
(22R,25R)-2β,3β,14,20,22,26-hexahydroxy-5β-cholest-7-en-6-one
Synonyms
  • Inokosterone
LM ID
LMST01010194
Formula
C27H44O7
Exact Mass
Calculate m/z
480.308706
Sum Composition
ST 27:2;O7
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

String Representations

InChiKey (Click to copy)
JQNVCUBPURTQPQ-GYVHUXHASA-N
InChi (Click to copy)
InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@H](O)[C@H](O)C[C@@]2([H])C(=O)C=C3[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[C@H](O)CC[C@H](CO)C)CC[C@]13O

Other Databases

KEGG ID
C08819
CHEBI ID
27495
PubChem CID
441828

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 482.47
Topological Polar Surface Area 138.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 3.43
Molar Refractivity 129.60

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Created at
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Updated at
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