LIPID MAPS

Structure Database (LMSD)

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Common Name

Calvasterol B

Systematic Name

9α,14α-hydroxyergosta-4,7,22-trien-3,6-dione

Synonyms

LM ID

LMST01031160

Formula

C₂₈H₄₀O₄

Exact Mass

Calculate m/z

440.29266

Sum Composition

ST 28:5;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Calvatia cyathiformis (#195951)

Agaricomycetes (#155619)

Two steroids from Calvatia cyathiformis,
Phytochemistry, 1995

DOI: 10.1016/0031-9422(94)00740-K

String Representations

InChiKey (Click to copy)

PPPHAARYIMWGSU-VWLVVCIOSA-N

InChi (Click to copy)

InChI=1S/C28H40O4/c1-17(2)18(3)7-8-19(4)21-10-12-27(31)24-16-23(30)22-15-20(29)9-11-25(22,5)28(24,32)14-13-26(21,27)6/h7-8,15-19,21,31-32H,9-14H2,1-6H3/b8-7+/t18-,19+,21+,25-,26+,27+,28+/m0/s1

SMILES (Click to copy)

C1CC(=O)C=C2C(=O)C=C3[C@]4(O)CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@]3(O)[C@@]12C

Other Databases

PubChem CID

11743978

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 465.48

Topological Polar Surface Area 74.60

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.52

Molar Refractivity 126.82

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Created at

11th Dec 2020

Updated at