LIPID MAPS

Structure Database (LMSD)

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Systematic Name

ergosta-3β,5α,6β,25-tetrol

Synonyms

LM ID

LMST01031061

Formula

C₂₈H₅₀O₄

Exact Mass

Calculate m/z

450.37091

Sum Composition

ST 28:0;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

DDUGSCXKUOFBQJ-UXTULTQLSA-N

InChi (Click to copy)

InChI=1S/C28H50O4/c1-17(7-8-18(2)25(3,4)31)21-9-10-22-20-15-24(30)28(32)16-19(29)11-14-27(28,6)23(20)12-13-26(21,22)5/h17-24,29-32H,7-16H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,26-,27-,28+/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC[C@H](C)C(O)(C)C)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lobophytum pauciflorum (#205096)

Anthozoa (#6101)

Marine Sterols,
Nat Prod Rep, 1991

DOI: 10.1039/NP9910800465

Other Databases

CHEBI ID

168494

PubChem CID

14034726

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 478.68

Topological Polar Surface Area 80.92

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 4

logP 6.06

Molar Refractivity 129.98

Admin

Created at

Updated at

27th May 2021