LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(25S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-26-O-(β-D-xylopyranosyl)-cholest-4-ene-3β,6β,7α,8,15α,16β,26-heptaol

Synonyms

LM ID

LMST05050037

Formula

C₃₈H₆₄O₁₅

Exact Mass

Calculate m/z

760.424525

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

OPCHXXGDLDUDHS-XQBWVJCCSA-N

InChi (Click to copy)

InChI=1S/C38H64O15/c1-17(14-50-34-30(46)26(42)21(39)15-51-34)7-6-8-18(2)24-28(44)29(45)32-37(24,4)12-10-23-36(3)11-9-19(13-20(36)25(41)33(47)38(23,32)48)53-35-31(49-5)27(43)22(40)16-52-35/h13,17-19,21-35,39-48H,6-12,14-16H2,1-5H3/t17-,18+,19-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30+,31+,32+,33+,34+,35-,36-,37+,38-/m0/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC[C@@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)C)[C@@H](O)[C@H](O)[C@@]4([H])[C@]3(O)[C@H](O)[C@@H](O)C2=C[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Culcita novaeguineae (#31170)

Asteroidea (#7588)

Two new polyhydroxylated steroidal glycosides from the starfish Culcita novaeguineae,
J Nat Prod, 2020

Pubmed ID: 33336584

Other Databases

PubChem CID

171118559

Calculated Physicochemical Properties

Heavy Atoms 53

Rings 6

Aromatic Rings 0

Rotatable Bonds 11

Van der Waals Molecular Volume 721.01

Topological Polar Surface Area 252.59

Hydrogen Bond Donors 10

Hydrogen Bond Acceptors 15

logP 3.80

Molar Refractivity 194.16

Admin

Created at

21st Dec 2020

Updated at