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1241-87-8
1-CAFFEOYLQUINIC ACID
Name
1-CAFFEOYLQUINIC ACID
Formula
C16 H18 O9
MolWeight
354.309
1Identification
【Name】
1-CAFFEOYLQUINIC ACID
【CAS】
【MDL】
MFCD10566609
【English Synonyms】
【Formula】
C16 H18 O9
【MolWeight】
354.309
【Inchi】
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14-,16+/m1/s1
【InChIKey】
InChIKey=GWTUHAXUUFROTF-JUHZACGLSA-N
【SMILES】
c1cc(c(cc1/C=C/C(=O)O[C@@]2(C[C@H]([C@@H]([C@@H](C2)O)O)O)C(=O)O)O)O
【MOL File】
2Chemical and Physical Properties
【Computed Properties】
H bond donor:6
H bond acceptor:9
XLogP3:0.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
1-CAFFEOYLQUINIC ACID.cml
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