LIPID MAPS

Structure Database (LMSD)

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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

No other lipid differing only in stereochemistry/bond geometry found

Classification

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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