input word = C00054529

Metabolite InformationStructural formula
Name Asparagus officinalis Anthocyanin A1
Formula C33H41O20+
Mw 757.21911875
CAS RN 1037068-20-4
C_ID C00054529
InChIKey LSIHLVAATDSBMQ-LRIWEGBYSA-O
InChICode InChI=1S/C33H40O20/c1-10-21(39)24(42)26(44)31(48-10)47-9-20-23(41)30(53-32-27(45)25(43)22(40)19(8-34)51-32)28(46)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1/t10-,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,30-,31+,32-,33+/m0/s1
SMILES OC1=C(O)C=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)[C@H]3O)C=C6C(C=C(O)C=C6O)=[O+]2)=C1
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsparagaceaeAsparagus officinalis Ref.
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