LIPID MAPS

Structure Database (LMSD)

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Common Name

Preternatin A3

Systematic Name

3-[(β-D-Glucopyranosyl)oxy]-3',5'-bis[[6-O-[4-(β-D-glucopyranosyloxy)-trans-cinnamoyl]-β-D-glucopyranosyl]oxy]-4',5,7-trihydroxyflavylium

Synonyms

LM ID

LMPK12010334

Formula

C₆₃H₇₃O₃₆

Exact Mass

Calculate m/z

1405.388167

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Viridiplantae (#33090)

Flavonoid imported from http://metabolomics.jp/

Clitoria ternatea (#43366)

Magnoliopsida (#3398)

Eight New Anthocyanins, Ternatins C1−C5 and D3 and Preternatins A3 and C4 from Young Clitoria ternatea Flowers,
J Nat Prod, 1998

DOI: 10.1021/np980160c

String Representations

InChiKey (Click to copy)

PMLYNVAVMSICSM-QXJFFVRLSA-O

InChi (Click to copy)

InChI=1S/C63H72O36/c64-18-35-43(72)48(77)53(82)59(95-35)89-27-7-1-23(2-8-27)5-11-40(69)87-21-38-46(75)51(80)56(85)61(98-38)92-32-13-25(58-34(17-29-30(68)15-26(67)16-31(29)91-58)94-63-55(84)50(79)45(74)37(20-66)97-63)14-33(42(32)71)93-62-57(86)52(81)47(76)39(99-62)22-88-41(70)12-6-24-3-9-28(10-4-24)90-60-54(83)49(78)44(73)36(19-65)96-60/h1-17,35-39,43-57,59-66,72-86H,18-22H2,(H2-,67,68,71)/p+1/b11-5+,12-6+/t35-,36-,37-,38-,39-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-/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](COC(=O)/C=C/C5C=CC(O[C@H]6[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O6)=CC=5)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