Structure Database (LMSD)

Common Name
Salviamalvin
Systematic Name
Synonyms
LM ID
LMPK12010391
Formula
C42H45O21
Exact Mass
Calculate m/z
885.24534
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)
QNMMYAPDZHKBLE-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C42H44O21/c1-18(43)10-32(47)58-17-30-35(50)36(51)38(53)41(62-30)60-25-14-22(45)13-24-23(25)15-28(40(59-24)20-11-26(55-2)33(48)27(12-20)56-3)61-42-39(54)37(52)34(49)29(63-42)16-57-31(46)9-6-19-4-7-21(44)8-5-19/h4-9,11-15,29-30,34-39,41-42,49-54H,10,16-17H2,1-3H3,(H2-,44,45,46,48)/p+1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(OC)C(O)=C(OC)C=3)C(OC3OC(COC(/C=C/C4C=CC(O)=CC=4)=O)C(O)C(O)C3O)=CC=2C(OC2OC(COC(=O)CC(=O)C)C(O)C(O)C2O)=C1

Other Databases

METABOLOMICS ID
FL7AAIGL0020
PubChem CID
44256996

Calculated Physicochemical Properties

Heavy Atoms 63
Rings 6
Aromatic Rings 4
Rotatable Bonds 17
Van der Waals Molecular Volume 763.71
Topological Polar Surface Area 322.56
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 21
logP 4.10
Molar Refractivity 217.57

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Updated at
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