Showing Metabocard for (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA (BASm0003858)

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Common Name	(24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coa
Description	(24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl coa, also known as (24r)-hydroxy,(25r)-trihydroxycholestanoyl-coa, is a member of the class of compounds known as (r)-3-hydroxyacyl coas (r)-3-hydroxyacyl coas are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative (24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl coa is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). (24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl coa can be found in a number of food items such as mentha (mint), half-highbush blueberry, lentils, and carob, which makes (24r,25r)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl coa a potential biomarker for the consumption of these food products.
Structure
Molecular Formula	C₄₈H₇₆N₇O₂₁P₃S
Average Mass	1212.15000
Monoisotopic Mass	1211.40498
IUPAC Name	Not Available
Traditional Name	Not Available
CAS Registry Number	Not Available
SMILES	C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI Identifier	InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChI Key	PXHZOQNODUPJKC-MTLGCJAASA-J
CHEBI ID	CHEBI:59807
HMDB ID	HMDB0303963
State	Not Available
Water Solubility	Not Available
logS	Not Available
pKa (Strongest Acidic)	Not Available
pKa (Strongest Basic)	Not Available
Hydrogen Acceptor Count	Not Available
Hydrogen Donor Count	Not Available
Rotatable Bond Count	Not Available
Physiological Charge	Not Available
Formal Charge	Not Available
Polarizability	Not Available

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