Standard Compound Records

Database Entry: cq_07899

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cholesteryl palmitate
Synonyms:Cholesteryl palmitate;601-34-3;C11251;palmitic acid [(3S,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester;[(3S,8S,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate;[(3S,8S,9R,10S,13R,14R,17S)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate;HMDB00885;
Molecular Weight:625.06234
Formula:C43H76O2
CAS:601-34-3
Isomeric SMILES:CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Canonical SMILES:CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI:InChI=1/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:6.75e-06 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):10.57 [Predicted by ALOGPS]; 15.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C11251
PubChem SID:13428
PubChem CID:246520
ChemIDplus:
CHEBI:
HMDB:|HMDB00885|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|cholesteryl_palmitate|

NMR related

MMCD Experimental_NMR: expnmr_00567 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00885||

HMDB_EXPERIMENTAL_HSQC: HMDB00885||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C210566113,111,54,55282828.4N_AN_AN_A
2C311374105,90,78,70363674.1N_AN_AN_A
3C29051113,81,24,25323238.5N_AN_AN_A
4C211172105,120,66,67303030.2N_AN_AN_A
5C412081111,81,117,86424237.4N_AN_AN_A
6C4814390,120,793535141.0N_AN_AN_A
7C3794181,89,12424122.0N_AN_AN_A
8C2895079,116,22,23252529.9N_AN_AN_A
9C311778120,116,110,74404050.8N_AN_AN_A
10C31167789,117,119,73373731.9N_AN_AN_A
11C211273110,121,68,69313137.2N_AN_AN_A
12C211071117,112,64,65292922.7N_AN_AN_A
13C412182112,119,118,87434344.0N_AN_AN_A
14C311980116,121,109,76393956.5N_AN_AN_A
15C210970119,108,62,63272727.7N_AN_AN_A
16C210869109,118,60,61262627.3N_AN_AN_A
17C311879121,108,115,75383858.3N_AN_AN_A
18O7840113,804545N_AN_AN_AN_A
19C4804278,88,774141173.0N_AN_AN_A
20C2884980,92,20,21232334.2N_AN_AN_A
21C2925388,94,28,29191925.0N_AN_AN_A
22O7739804444N_AN_AN_AN_A
23C18647120,14,15,165523.2N_AN_AN_A
24C311576118,107,85,72343435.8N_AN_AN_A
25C210768115,104,58,59222236.1N_AN_AN_A
26C210465107,106,52,53202024.6N_AN_AN_A
27C210667104,114,56,57212139.9N_AN_AN_A
28C311475106,83,84,71333328.1N_AN_AN_A
29C18345114,5,6,72223.2N_AN_AN_A
30C18445114,8,9,103223.2N_AN_AN_A
31H7537118N_AN_A1.47N_AN_AN_A
32H7638119N_AN_A1.4N_AN_AN_A
33H7335116N_AN_A1.45N_AN_AN_A
34H7436117N_AN_A1.44N_AN_AN_A
35C18748121,17,18,196620.7N_AN_AN_A
36C2945592,96,32,33181829.0N_AN_AN_A
37C2965794,98,36,37171729.3N_AN_AN_A
38C2985996,100,40,41161629.6N_AN_AN_A
39C21006198,102,44,45151529.6N_AN_AN_A
40C210263100,103,48,49141429.6N_AN_AN_A
41C210364102,101,50,51131329.6N_AN_AN_A
42C210162103,99,46,47121229.6N_AN_AN_A
43C29960101,97,42,43111129.6N_AN_AN_A
44C2975899,95,38,39101029.6N_AN_AN_A
45C2955697,93,34,359929.3N_AN_AN_A
46C2935495,91,30,318831.8N_AN_AN_A
47C2915293,82,26,277722.7N_AN_AN_A
48C1824491,2,3,41114.1N_AN_AN_A
49C18546115,11,12,134419.4N_AN_AN_A
50H5424105N_AN_A1.405N_AN_AN_A
51H5524105N_AN_A1.655N_AN_AN_A
52H7032113N_AN_A3.99N_AN_AN_A
53H24990N_AN_A2.075N_AN_AN_A
54H25990N_AN_A2.325N_AN_AN_A
55H6630111N_AN_A1.125N_AN_AN_A
56H6730111N_AN_A1.375N_AN_AN_A
57H22889N_AN_A1.795N_AN_AN_A
58H23889N_AN_A2.045N_AN_AN_A
59H6831112N_AN_A1.235N_AN_AN_A
60H6931112N_AN_A1.485N_AN_AN_A
61H6429110N_AN_A1.275N_AN_AN_A
62H6529110N_AN_A1.525N_AN_AN_A
63H6228109N_AN_A1.345N_AN_AN_A
64H6328109N_AN_A1.595N_AN_AN_A
65H6027108N_AN_A1.345N_AN_AN_A
66H6127108N_AN_A1.595N_AN_AN_A
67H20788N_AN_A2.25N_AN_AN_A
68H21788N_AN_A2.25N_AN_AN_A
69H281192N_AN_A1.68N_AN_AN_A
70H291192N_AN_A1.68N_AN_AN_A
71H14586N_AN_A1.26N_AN_AN_A
72H15586N_AN_A1.26N_AN_AN_A
73H16586N_AN_A1.26N_AN_AN_A
74H7234115N_AN_A1.64N_AN_AN_A
75H5826107N_AN_A1.25N_AN_AN_A
76H5926107N_AN_A1.25N_AN_AN_A
77H5223104N_AN_A1.29N_AN_AN_A
78H5323104N_AN_A1.29N_AN_AN_A
79H5625106N_AN_A1.25N_AN_AN_A
80H5725106N_AN_A1.25N_AN_AN_A
81H7133114N_AN_A1.83N_AN_AN_A
82H5383N_AN_A1.0115N_AN_AN_A
83H6383N_AN_A1.0115N_AN_AN_A
84H7383N_AN_A1.0115N_AN_AN_A
85H8384N_AN_A1.0115N_AN_AN_A
86H9384N_AN_A1.0115N_AN_AN_A
87H10384N_AN_A1.0115N_AN_AN_A
88H17687N_AN_A1.16N_AN_AN_A
89H18687N_AN_A1.16N_AN_AN_A
90H19687N_AN_A1.16N_AN_AN_A
91H321394N_AN_A1.29N_AN_AN_A
92H331394N_AN_A1.29N_AN_AN_A
93H361596N_AN_A1.29N_AN_AN_A
94H371596N_AN_A1.29N_AN_AN_A
95H401798N_AN_A1.3N_AN_AN_A
96H411798N_AN_A1.3N_AN_AN_A
97H4419100N_AN_A1.26N_AN_AN_A
98H4519100N_AN_A1.26N_AN_AN_A
99H4821102N_AN_A1.26N_AN_AN_A
100H4921102N_AN_A1.26N_AN_AN_A
101H5022103N_AN_A1.26N_AN_AN_A
102H5122103N_AN_A1.26N_AN_AN_A
103H4620101N_AN_A1.26N_AN_AN_A
104H4720101N_AN_A1.26N_AN_AN_A
105H421899N_AN_A1.26N_AN_AN_A
106H431899N_AN_A1.26N_AN_AN_A
107H381697N_AN_A1.26N_AN_AN_A
108H391697N_AN_A1.26N_AN_AN_A
109H341495N_AN_A1.26N_AN_AN_A
110H351495N_AN_A1.26N_AN_AN_A
111H301293N_AN_A1.26N_AN_AN_A
112H311293N_AN_A1.26N_AN_AN_A
113H261091N_AN_A1.26N_AN_AN_A
114H271091N_AN_A1.26N_AN_AN_A
115H2282N_AN_A0.86N_AN_AN_A
116H3282N_AN_A0.86N_AN_AN_A
117H4282N_AN_A0.86N_AN_AN_A
118H11485N_AN_A1.06N_AN_AN_A
119H12485N_AN_A1.06N_AN_AN_A
120H13485N_AN_A1.06N_AN_AN_A
121H1179N_AN_A5.37N_AN_AN_A

Mass Spectra related

C12N14 Mass data:624.584531684
C13N14 Mass data:667.728789709
C12N15 Mass data:624.584531684
C13N15 Mass data:667.728789709

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 A2
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: