Structure Database (LMSD)

Common Name
Preternatin C4
Systematic Name
Synonyms
LM ID
LMPK12010335
Formula
C48H57O29
Exact Mass
Calculate m/z
1097.29856
Status
Active
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)
HIBVZPSQZUBJTI-QVQVEVMJSA-O
InChi (Click to copy)
InChI=1S/C48H56O29/c49-12-26-32(56)36(60)40(64)45(74-26)69-19-4-1-16(2-5-19)3-6-30(54)68-15-29-35(59)39(63)43(67)47(77-29)72-24-8-17(7-23(31(24)55)71-46-41(65)37(61)33(57)27(13-50)75-46)44-25(11-20-21(53)9-18(52)10-22(20)70-44)73-48-42(66)38(62)34(58)28(14-51)76-48/h1-11,26-29,32-43,45-51,56-67H,12-15H2,(H2-,52,53,55)/p+1/b6-3+/t26-,27-,28-,29-,32-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,45-,46-,47-,48-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2C(O)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0059
PubChem CID
10558126

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 8
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 918.39
Topological Polar Surface Area 483.86
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 29
logP 1.34
Molar Refractivity 260.18

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Created at
-
Updated at
20th Dec 2021