input word = C00003769

Metabolite InformationStructural formula
Name Crocin
alpha-crocin
Crocetin digentiobioside
Crocin I
Formula C44H64O24
Mw 976.37875298
CAS RN 42553-65-1
C_ID C00003769 ,
InChIKey SEBIKDIMAPSUBY-LKQNOAEQNA-N
InChICode InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,41-,42-,43+,44+/m1/s1
SMILES O=C(/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)\C)/C)/C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeIridaceaeCrocus sativa Ref.
PlantaeIridaceaeCrocus sativus Ref.
PlantaeRubiaceaeGardenia jasminoides Ref.
PlantaeRubiaceaeGardenia spp. Ref.
PlantaeScrophulariaceaeVerbascum phlomoides Ref.
--Safran naturalis Ref.
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OrganismVerbascum phlomoides
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter60