input word = C00045803

Metabolite InformationStructural formula
Name Crocin 2
Crocin 3
Crocin II
Formula C38H54O19
Mw 814.32592955
CAS RN 55750-84-0
C_ID C00045803 ,
InChIKey CZSBHMFVVLYIQQ-XMRLGAIUNA-N
InChICode InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,36-,37+,38+/m1/s1
SMILES [C@@H]1(O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@@H]1[C@@H](O)[C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C)/C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)\C)/C)/C)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeIridaceaeCrocus sativus Ref.
PlantaeRubiaceaeGardenia jasminoides Ref.
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OrganismGardenia jasminoides
ReferenceXu, Z. et al., BMC Biol., 18, (2020), 63.