Structure Database (LMSD)

Common Name
6'-O-succinyl methyl ester macrolactin O
Systematic Name
7S-(6-O-methyl-succinyl)-β-D-glucopyranosyl-15-oxo-13S-hydroxy-2Z,4E,8E,10Z,16E,18E,23R-tetracosahexenyl-23-olide
Synonyms
LM ID
LMFA07040196
Formula
C35H50O13
Exact Mass
Calculate m/z
678.325145
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

String Representations

InChiKey (Click to copy)
DZCQMKWUZIIUKR-XTCBZJECSA-N
InChi (Click to copy)
InChI=1S/C35H50O13/c1-24-14-8-4-3-5-9-15-25(36)22-26(37)16-10-6-11-17-27(18-12-7-13-19-31(40)46-24)47-35-34(43)33(42)32(41)28(48-35)23-45-30(39)21-20-29(38)44-2/h3,5-7,10-13,17,19,24,26-28,32-35,37,41-43H,4,8-9,14-16,18,20-23H2,1-2H3/b5-3+,10-6-,12-7+,17-11+,19-13-/t24-,26+,27-,28-,32-,33+,34-,35-/m1/s1
SMILES (Click to copy)
O([C@H]1CC=CC=CC(=O)O[C@@H](CCCC=CCCC(C[C@H](CC=CC=C1)O)=O)C)[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC(OC)=O)O1

Other Databases

PubChem CID
171116393

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 679.85
Topological Polar Surface Area 199.49
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 13
logP 5.03
Molar Refractivity 177.55

Admin

Created at
4th Jul 2023
Updated at
4th Jul 2023