Structure Database (LMSD)

Common Name
Labriformin
Systematic Name
Synonyms
LM ID
LMST01120067
Formula
C31H39NO10S
Exact Mass
Calculate m/z
617.22947
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asclepias syriaca (#48545)
Magnoliopsida (#3398)
Cardenolides in Asclepias syriaca Seeds: Exploring the Legacy of Tadeus Reichstein.,
J Nat Prod, 2024
Pubmed ID: 39691066

String Representations

InChiKey (Click to copy)
BGKAKFOJZRBENJ-ADQNCTGXSA-N
InChi (Click to copy)
InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(C[C@@H]3O[C@@]43[C@]2([H])[C@H](O)C(=O)[C@@]2(C)[C@]4(O)CC[C@]2([H])C2=CC(=O)OC2)C[C@H]2O[C@]3([H])O[C@H](C)C[C@@]4(N=CCS4)[C@]3(O)O[C@H]12

Other Databases

PubChem CID
162901184

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 9
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 540.47
Topological Polar Surface Area 164.92
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 11
logP 4.69
Molar Refractivity 155.81

Admin

Created at
2nd Jan 2025
Updated at
2nd Jan 2025
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