LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Certonardosterol L

Systematic Name

26-nor-24-methyl-5α-cholest-22E-en-3β,4,6α,15β,26-pentol

Synonyms

LM ID

LMST01031208

Formula

C₂₇H₄₆O₅

Exact Mass

Calculate m/z

450.334525

Sum Composition

ST 27:1;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Certonardoa semiregularis (#60563)

Asteroidea (#7588)

Bioactive sterols from the starfish Certonardoa semiregularis.,
J Nat Prod, 2003

Pubmed ID: 12662097

String Representations

InChiKey (Click to copy)

AKZQHZDCJDFVJI-KUMFZVSSSA-N

InChi (Click to copy)

InChI=1S/C27H46O5/c1-15(9-12-28)5-6-16(2)19-14-22(31)23-17-13-21(30)24-25(32)20(29)8-11-26(24,3)18(17)7-10-27(19,23)4/h5-6,15-25,28-32H,7-14H2,1-4H3/b6-5+/t15?,16-,17-,18+,19-,20+,21+,22-,23-,24+,25?,26-,27-/m1/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

44584584

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 467.53

Topological Polar Surface Area 101.15

Hydrogen Bond Donors 5

Hydrogen Bond Acceptors 5

logP 4.56

Molar Refractivity 127.10

Admin

Created at

15th Jul 2021

Updated at