LIPID MAPS

Structure Database (LMSD)

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Common Name

Ximaosteroid D

Systematic Name

3β-(2'-O-acetyl-α-fucopyranosyloxy)-pregna-5,20-diene

Synonyms

LM ID

LMST05050007

Formula

C₂₉H₄₄O₆

Exact Mass

Calculate m/z

488.31379

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Scleronephthya (#2623516)

Anthozoa (#6101)

Ximaosteroids A-D, new steroids from the Hainan soft coral Scleronephthya sp.,
Steroids, 2009

Pubmed ID: 19715713

String Representations

InChiKey (Click to copy)

GTTLHEUNQVDIBB-WMMGLVRWSA-N

InChi (Click to copy)

InChI=1S/C29H44O6/c1-6-18-8-10-22-21-9-7-19-15-20(11-13-29(19,5)23(21)12-14-28(18,22)4)35-27-26(34-17(3)30)25(32)24(31)16(2)33-27/h6-7,16,18,20-27,31-32H,1,8-15H2,2-5H3/t16-,18-,20-,21-,22-,23-,24+,25+,26-,27-,28+,29-/m0/s1

SMILES (Click to copy)

[C@@]12(C)[C@@]([H])(C=C)CC[C@@]1([H])[C@]1([H])CC=C3C[C@@H](O[C@H]4[C@@H](OC(C)=O)[C@H](O)[C@H](O)[C@H](C)O4)CC[C@]3(C)[C@@]1([H])CC2

Other Databases

PubChem CID

102295080

Calculated Physicochemical Properties

Heavy Atoms 35

Rings 5

Aromatic Rings 0

Rotatable Bonds 5

Van der Waals Molecular Volume 493.28

Topological Polar Surface Area 87.29

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 6.25

Molar Refractivity 135.24

Admin

Created at

Updated at

4th Feb 2021