input word = C00003689

Metabolite InformationStructural formula
Name Cucurbitacin I
Formula C30H42O7
Mw 514.2930537
CAS RN 2222-07-3
C_ID C00003689 ,
InChIKey NISPVUDLMHQFRQ-BUAHFNFDNA-N
InChICode InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1
SMILES C1(=C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]2([C@]3(C[C@H]([C@@H]2[C@](C(=O)/C=C/C(C)(C)O)(O)C)O)C)C)C)C(C1=O)(C)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBegoniaceaeBegonia nantoensis Ref.
PlantaeCruciferaeIberis amara Ref.
PlantaeCucurbitaceaeBryonia alba Ref.
PlantaeCucurbitaceaeBryonia dioica Ref.
PlantaeCucurbitaceaeCitrullus colocynthis Ref.
PlantaeCucurbitaceaeCitrullus spp. Ref.
PlantaeCucurbitaceaeEcballium elaterium Ref.
PlantaePlantaginaceaeGratiola officinalis Ref.
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OrganismIberis amara
ReferenceHarborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter57