Structure Database (LMSD)

Common Name
Cascaroside A
Systematic Name
Synonyms
LM ID
LMPK13040003
Formula
C27H32O14
Exact Mass
Calculate m/z
580.17921
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Anthracenes and phenanthrenes [PK1304]

String Representations

InChiKey (Click to copy)
MNAYRSRTNMVAPR-ZHVWOXMGSA-N
InChi (Click to copy)
InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16+,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]1([C@@]2([H])[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)([H])C2C=C(C=C(O)C=2C(=O)C2C(=CC=CC=21)O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO)O1)O)CO

Other Databases

KEGG ID
C10307
CHEBI ID
3446
PubChem CID
442727

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 496.64
Topological Polar Surface Area 251.20
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 14
logP 0.02
Molar Refractivity 140.01

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Created at
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Updated at
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