Structure Database (LMSD)

OH HO O HO O HO HO HO HO O O O O O OH
Common Name
Physcion 8-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK13040012
Formula
C28H32O15
Exact Mass
Calculate m/z
608.174125
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
YMXXCMGLMRYEQD-BFTLVBKUSA-N
InChi (Click to copy)
InChI=1S/C28H32O15/c1-9-3-11-17(13(30)4-9)22(34)18-12(19(11)31)5-10(39-2)6-14(18)41-28-26(38)24(36)21(33)16(43-28)8-40-27-25(37)23(35)20(32)15(7-29)42-27/h3-6,15-16,20-21,23-30,32-33,35-38H,7-8H2,1-2H3/t15-,16-,20-,21-,23+,24+,25-,26-,27-,28-/m1/s1
SMILES (Click to copy)
C12C(=O)C3=C(C=C(C=C3O)C)C(=O)C=1C=C(C=C2O[C@H]1[C@H](O)[C@H]([C@H](O)[C@@H](CO[C@H]2[C@H](O)[C@H]([C@H](O)[C@@H](CO)O2)O)O1)O)OC

References

Other Databases

KEGG ID
C10382
CHEBI ID
27598
PubChem CID
442762

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 520.09
Topological Polar Surface Area 246.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 15
logP 0.92
Molar Refractivity 145.83

Admin

Created at
-
Updated at
-