Structure Database (LMSD)

Common Name
Antiaroside H
Systematic Name
3β-O-(β-d-antiarosyl)-5β,12β,14β-trihydroxy-19-carboxy-card-20(22)-enolide
Synonyms
LM ID
LMST01120044
Formula
C29H42O12
Exact Mass
Calculate m/z
582.26763
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Antiaris toxicaria (#241857)
Magnoliopsida (#3398)
Cardiac glycosides from Antiaris toxicaria with potent cardiotonic activity.,
J Nat Prod, 2010
Pubmed ID: 20553004

String Representations

InChiKey (Click to copy)
PQWNIWYZNGKIOH-FMMXAFNOSA-N
InChi (Click to copy)
InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15+,16-,17-,18+,19-,21+,22-,23-,24+,26+,27+,28-,29+/m1/s1
SMILES (Click to copy)
O([C@@H]1C[C@@]2([C@](CC1)([C@@]1([C@@](CC2)([C@@]2([C@]([C@H](O)C1)([C@](CC2)(C1COC(C=1)=O)[H])C)O)[H])[H])C(=O)O)O)[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O1

Other Databases

PubChem CID
46872816

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 6
Aromatic Rings
Rotatable Bonds 4
Van der Waals Molecular Volume 533.66
Topological Polar Surface Area 207.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.47
Molar Refractivity 142.86

Admin

Created at
17th Dec 2021
Updated at
17th Dec 2021