Structure Database (LMSD)

Common Name
Alatanin 1
Systematic Name
Synonyms
LM ID
LMPK12010145
Formula
C38H41O20
Exact Mass
Calculate m/z
817.219125
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RAPZMNBUKQLWKN-QVAQBCLWSA-O
InChi (Click to copy)
InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-27(14-53-37-33(49)31(47)30(46)26(13-39)56-37)57-38(34(50)32(36)48)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1/t26-,27-,30-,31+,32-,33-,34-,36-,37-,38-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=CC=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C\C4C=C(OC)C(O)=C(OC)C=4)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AACGL0036
PubChem CID
44256750

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 6
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 691.00
Topological Polar Surface Area 319.65
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 3.63
Molar Refractivity 199.96

Admin

Created at
-
Updated at
21st Dec 2021