Structure Database (LMSD)

Common Name
isotachysterol2
Systematic Name
(6E,22E)-(3S)-9,10-seco-5(10),6,8(14),22-ergostatetraen-3-ol
Synonyms
LM ID
LMST03010017
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
WHIQZYTVWTZJNO-GMPZOFGBSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)CC(/C=C/C2=C3CC[C@@]([C@@](C)([H])/C=C/[C@H](C)C(C)C)([H])[C@@]3(C)CCC2)=C(C)CC1

Other Databases

LIPIDBANK ID
VVD0355
PubChem CID
9547231

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.11
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.07
Molar Refractivity 126.22

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Created at
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Updated at
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