52886-36-9
CHOLIC ACID-24-13C
Name
CHOLIC ACID-24-13C
pro_formula
C24 H40 O5
pro_molWeight
409.564
1Identification
【Name】
CHOLIC ACID-24-13C
【CAS】
【MDL】
MFCD00190289
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C24 H40 O5
【pro_molWeight】
409.564
【Inchi】
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i21+1
【InChIKey】
InChIKey=BHQCQFFYRZLCQQ-HFINQHRVSA-N
【SMILES】
C[C@H](CC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
【MOL File】
2ChemicalProperties
【ComputedProperties】
pro_donors:4
pro_acceptors:5
XLogP3:3.0
Bulk/Fine:F
3MaterialMSDS
【secure_wgk_germany】
2
4CMLFile
CHOLIC ACID-24-13C.cml
quick_release
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