Structure Database (LMSD)

Common Name
Microdiscusoside A
Systematic Name
25S-3-O-(β-D-xylopyranosyl)-26-O-(β-D-xylopyranosyl)-cholesta-4,24(28)-diene-3 β,6β,8,15α,16β,26-hexaol
Synonyms
LM ID
LMST05050035
Status
Active
Exact Mass
Calculate m/z
726.419045
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
YJXWNBMYPRLIMI-DLSSYTMASA-N
InChi (Click to copy)
InChI=1S/C38H62O13/c1-17(19(3)14-48-35-33(46)29(42)25(40)15-49-35)6-7-18(2)27-31(44)32(45)28-21-13-24(39)23-12-20(51-36-34(47)30(43)26(41)16-50-36)8-10-37(23,4)22(21)9-11-38(27,28)5/h12,18-22,24-36,39-47H,1,6-11,13-16H2,2-5H3/t18-,19-,20+,21-,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,38-/m1/s1
SMILES (Click to copy)
C1C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C2[C@H](O)C[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@@H](CCC(=C)[C@H](C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C)[C@@H](O)[C@H](O)[C@]13[H]

References

Reference
Polar steroid compounds from the Arctic starfish Asterias microdiscus and their cytotoxic properties against normal and tumor cells in vitro.
Nat Prod Res, 2020
DOI: 10.1080/14786419.2020.1834551
PMID: 33084411

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asterias (#7601)
Asteroidea (#7588)
Polar steroid compounds from the Arctic starfish Asterias microdiscus and their cytotoxic properties against normal and tumor cells in vitro.,
Nat Prod Res, 2020
Pubmed ID: 33084411

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 700.79
Topological Polar Surface Area 223.13
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 13
logP 4.66
Molar Refractivity 190.02

Admin

Created at
22nd Oct 2020
Updated at
22nd Oct 2020