Structure Database (LMSD)

Systematic Name
(25S)-3-O-(2-O-methyl-β-D-xylopyranosyl)-26-O-(β-D-xylopyranosyl)-cholest-4,24(28)-diene-3β,6β,7α,8,15α,16β,26-heptaol
Synonyms
LM ID
LMST05050038
Formula
C39H64O15
Exact Mass
Calculate m/z
772.424525
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Other Steroid conjugates [ST0505]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

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

String Representations

InChiKey (Click to copy)
TZTBUCYEFIZDFP-ZCYBFFMDSA-N
InChi (Click to copy)
InChI=1S/C39H64O15/c1-17(19(3)14-51-35-31(47)27(43)22(40)15-52-35)7-8-18(2)25-29(45)30(46)33-38(25,5)12-10-24-37(4)11-9-20(13-21(37)26(42)34(48)39(24,33)49)54-36-32(50-6)28(44)23(41)16-53-36/h13,18-20,22-36,40-49H,1,7-12,14-16H2,2-6H3/t18-,19-,20+,22-,23-,24-,25+,26+,27+,28+,29-,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(=C)[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

Other Databases

PubChem CID
171118560

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 735.67
Topological Polar Surface Area 252.59
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 15
logP 3.97
Molar Refractivity 198.69

Admin

Created at
21st Dec 2020
Updated at
21st Dec 2020