LIPID MAPS

Structure Database (LMSD)

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Common Name

Sycosterol A

Systematic Name

3α,7α,8β,15β,16α-pentahydroxy-5α-cholestane-26-sulfate

Synonyms

LM ID

LMST05020065

Formula

C₂₇H₄₈O₉S

Exact Mass

Calculate m/z

548.301907

Sum Composition

ST 27:0;O6;S

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

WGOMYZSXZKFCQS-SKIKMFFJSA-N

InChi (Click to copy)

InChI=1S/C27H48O9S/c1-15(14-36-37(33,34)35)6-5-7-16(2)21-22(30)23(31)24-26(21,4)11-9-19-25(3)10-8-18(28)12-17(25)13-20(29)27(19,24)32/h15-24,28-32H,5-14H2,1-4H3,(H,33,34,35)/t15?,16-,17-,18-,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1

SMILES (Click to copy)

C(C)(COS(O)(=O)=O)CCC[C@@H](C)[C@@]1([H])[C@H](O)[C@@H](O)[C@]2([H])[C@]1(C)CC[C@@]1([H])[C@@]2(O)[C@H](O)C[C@]2([H])[C@]1(C)CC[C@@H](O)C2

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Distaplia (#322838)

Ascidiacea (#7713)

Sycosterol A, an α-Synuclein Inhibitory Sterol from the Australian Ascidian Sycozoa cerebriformis,
J Nat Prod, 2021

Pubmed ID: 34787419

Other Databases

PubChem CID

162679353

Calculated Physicochemical Properties

Heavy Atoms 37

Rings 4

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 523.84

Topological Polar Surface Area 164.75

Hydrogen Bond Donors 6

Hydrogen Bond Acceptors 9

logP 5.26

Molar Refractivity 139.49

Admin

Created at

29th Nov 2021

Updated at