LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

Ternatin C2

Systematic Name

Synonyms

LM ID

LMPK12010330

Formula

C₆₆H₇₅O₃₉

Exact Mass

Calculate m/z

1491.388562

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

Pubmed ID: 9834153

String Representations

InChiKey (Click to copy)

WEOYCCAEGSCXSP-ICFZXNGXSA-O

InChi (Click to copy)

InChI=1S/C66H74O39/c67-19-36-46(77)51(82)56(87)62(101-36)95-28-7-1-24(2-8-28)5-11-42(73)92-21-38-48(79)53(84)57(88)63(103-38)96-29-9-3-25(4-10-29)6-12-43(74)93-22-39-49(80)54(85)59(90)65(104-39)99-34-14-26(13-33(45(34)76)98-64-58(89)52(83)47(78)37(20-68)102-64)61-35(17-30-31(70)15-27(69)16-32(30)97-61)100-66-60(91)55(86)50(81)40(105-66)23-94-44(75)18-41(71)72/h1-17,36-40,46-60,62-68,77-91H,18-23H2,(H3-,69,70,71,72,76)/p+1/b11-5+,12-6+/t36-,37-,38-,39-,40-,46-,47-,48-,49-,50-,51+,52+,53+,54+,55+,56-,57-,58-,59-,60-,62-,63-,64-,65-,66-/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](COC(/C=C/C7C=CC(O[C@H]8[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O8)=CC=7)=O)O6)=CC=5)=O)O4)C=3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O3)=CC=2C(O)=C1