Structure Database (LMSD)

Common Name
Salviadelphin
Systematic Name
Synonyms
LM ID
LMPK12010302
Formula
C42H41O26
Exact Mass
Calculate m/z
961.188616
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/
Salvia splendens (#180675)
Magnoliopsida (#3398)
Structure of anthocyanins in scarlet, purple, and blue flowers of Salvia,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
ISORUJJVGRWMCI-KJEREKKNSA-O
InChi (Click to copy)
InChI=1S/C42H40O26/c43-17-8-23-18(24(9-17)64-42-38(60)36(58)40(68-32(54)12-29(50)51)27(67-42)14-62-31(53)11-28(48)49)10-25(39(63-23)16-6-21(46)33(55)22(47)7-16)65-41-37(59)35(57)34(56)26(66-41)13-61-30(52)4-2-15-1-3-19(44)20(45)5-15/h1-10,26-27,34-38,40-42,56-60H,11-14H2,(H7-,43,44,45,46,47,48,49,50,51,52,55)/p+1/t26-,27-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
SMILES (Click to copy)
C1(O)=CC2[O+]=C(C3C=C(O)C(O)=C(O)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)=CC=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(CC(=O)O)=O)[C@@H](COC(CC(=O)O)=O)O2)=C1

Other Databases

METABOLOMICS ID
FL7AAGGL0026
PubChem CID
90479591

Calculated Physicochemical Properties

Heavy Atoms 68
Rings 6
Aromatic Rings 4
Rotatable Bonds 19
Van der Waals Molecular Volume 802.38
Topological Polar Surface Area 428.39
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 26
logP 2.72
Molar Refractivity 222.54

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Created at
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Updated at
16th Dec 2024