input word = C00043076

Metabolite InformationStructural formula
Name trans-3beta-Caffeoyloxy-2alpha-hydroxyurs-12-en-28-oic acid
Formula C39H54O7
Mw 634.38695408
CAS RN 217075-73-5
C_ID C00043076 ,
InChIKey UBXXINDHMLSJFE-MMHOFDEENA-N
InChICode InChI=1S/C39H54O7/c1-22-14-17-39(34(44)45)19-18-37(6)25(32(39)23(22)2)10-12-30-36(5)21-28(42)33(35(3,4)29(36)15-16-38(30,37)7)46-31(43)13-9-24-8-11-26(40)27(41)20-24/h8-11,13,20,22-23,28-30,32-33,40-42H,12,14-19,21H2,1-7H3,(H,44,45)/b13-9+/t22-,23+,28-,29+,30-,32+,33+,36+,37-,38-,39+/m1/s1
SMILES C1[C@]2([C@H](C([C@H]([C@@H]1O)OC(=O)/C=C/c1ccc(c(c1)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMyrtaceaeMelaleuca leucadendron Ref.
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