Standard Compound Records

Database Entry: cq_10680

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Capric acid triglyceride
Synonyms:Decanoin, tri- (6CI,7CI,8CI);Actor M 2;Capric acid triglyceride;Captex 1000;Delios V;Dynasan 110;Glycerin tricaprate;Glycerin tridecanoate;Glycerol tricaprate;Glycerol tricaprin;Glycerol tridecanoate;Glyceryl tricaprate;Panacet 100;Decanoic acid, 1,2,3-propanetriyl ester;2,3-Bis(decanoyloxy)propyl decanoate;621-71-6;Caprin;Glyceryl tridecanoate;Tricapric glyceride;Tricaprin;Tridecanoin;tri-n-Caprin;capric acid 2,3-dicapryloxypropyl ester;2,3-didecanoyloxypropyl decanoate;2,3-bis(1-oxodecoxy)propyl decanoate;HMDB00548;
Molecular Weight:554.84178
Formula:C33H62O6
CAS:621-71-6
Isomeric SMILES:CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
Canonical SMILES:CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
InChI:InChI=1/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3
Experimental Water Solubility:
Predicted Water Solubility:1.33e-11 mg/mL [MEYLAN,WM et al. (1996)]; 1.64e-05 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.78 [Predicted by ALOGPS]; 10.7 [Predicted by PubChem via XLOGP]; 12.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:339537
PubChem CID:69310
ChemIDplus:
CHEBI:
HMDB:|HMDB00548|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|glyceryl_tridecanoate|

NMR related

MMCD Experimental_NMR: expnmr_00589 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00548||

HMDB_PREDICTED_HNMR: HMDB00548 ||

HMDB_PREDICTED_CNMR: HMDB00548 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O6824101,713939N_AN_AN_AN_A
2O662375,693737N_AN_AN_AN_A
3O672376,703837N_AN_AN_AN_A
4O6522713636N_AN_AN_AN_A
5O6321693434N_AN_AN_AN_A
6O6421703534N_AN_AN_AN_A
7C31014668,75,76,62303069.0N_AN_AN_A
8C2752966,101,10,11282864.1N_AN_AN_A
9C2762967,101,12,13292864.1N_AN_AN_A
10C21004597,94,60,61151529.6N_AN_AN_A
11C2994496,93,58,59141329.6N_AN_AN_A
12C2984495,92,56,57131329.6N_AN_AN_A
13C29743100,91,54,55181829.3N_AN_AN_A
14C2954298,89,50,51161629.3N_AN_AN_A
15C2964299,90,52,53171629.3N_AN_AN_A
16C29441100,88,48,49121229.3N_AN_AN_A
17C2924098,86,44,45101029.3N_AN_AN_A
18C2934099,87,46,47111029.3N_AN_AN_A
19C2913997,85,42,43212129.0N_AN_AN_A
20C2903896,84,40,41201929.0N_AN_AN_A
21C2893895,83,38,39191929.0N_AN_AN_A
22C2883794,82,36,379931.8N_AN_AN_A
23C2873693,81,34,358731.8N_AN_AN_A
24C2863692,80,32,337731.8N_AN_AN_A
25C2853591,79,30,31242425.0N_AN_AN_A
26C2843490,78,28,29232225.0N_AN_AN_A
27C2833489,77,26,27222225.0N_AN_AN_A
28C2823388,74,24,256622.7N_AN_AN_A
29C2803286,72,20,214422.7N_AN_AN_A
30C2813287,73,22,235422.7N_AN_AN_A
31C2793185,71,18,19272734.2N_AN_AN_A
32C2773083,69,14,15252533.9N_AN_AN_A
33C2783084,70,16,17262533.9N_AN_AN_A
34C1742882,7,8,93314.1N_AN_AN_A
35C1722780,1,2,31114.1N_AN_AN_A
36C1732781,4,5,62114.1N_AN_AN_A
37C4712668,65,793333173.0N_AN_AN_A
38C4692566,63,773131173.0N_AN_AN_A
39C4702567,64,783231173.0N_AN_AN_A
40H6220101N_AN_A5.15N_AN_AN_A
41H12376N_AN_A4.32N_AN_AN_A
42H13376N_AN_A4.32N_AN_AN_A
43H10375N_AN_A4.32N_AN_AN_A
44H11375N_AN_A4.32N_AN_AN_A
45H6019100N_AN_A1.29N_AN_AN_A
46H6119100N_AN_A1.29N_AN_AN_A
47H561898N_AN_A1.29N_AN_AN_A
48H571898N_AN_A1.29N_AN_AN_A
49H581899N_AN_A1.29N_AN_AN_A
50H591899N_AN_A1.29N_AN_AN_A
51H541797N_AN_A1.29N_AN_AN_A
52H551797N_AN_A1.29N_AN_AN_A
53H501695N_AN_A1.29N_AN_AN_A
54H511695N_AN_A1.29N_AN_AN_A
55H521696N_AN_A1.29N_AN_AN_A
56H531696N_AN_A1.29N_AN_AN_A
57H481594N_AN_A1.29N_AN_AN_A
58H491594N_AN_A1.29N_AN_AN_A
59H461493N_AN_A1.29N_AN_AN_A
60H441492N_AN_A1.29N_AN_AN_A
61H471493N_AN_A1.29N_AN_AN_A
62H451492N_AN_A1.29N_AN_AN_A
63H421391N_AN_A1.29N_AN_AN_A
64H431391N_AN_A1.29N_AN_AN_A
65H401290N_AN_A1.29N_AN_AN_A
66H411290N_AN_A1.29N_AN_AN_A
67H381289N_AN_A1.29N_AN_AN_A
68H391289N_AN_A1.29N_AN_AN_A
69H361188N_AN_A1.29N_AN_AN_A
70H371188N_AN_A1.29N_AN_AN_A
71H321086N_AN_A1.29N_AN_AN_A
72H341087N_AN_A1.29N_AN_AN_A
73H351087N_AN_A1.29N_AN_AN_A
74H331086N_AN_A1.29N_AN_AN_A
75H30985N_AN_A1.68N_AN_AN_A
76H31985N_AN_A1.68N_AN_AN_A
77H26883N_AN_A1.68N_AN_AN_A
78H27883N_AN_A1.68N_AN_AN_A
79H28884N_AN_A1.68N_AN_AN_A
80H29884N_AN_A1.68N_AN_AN_A
81H24782N_AN_A1.26N_AN_AN_A
82H25782N_AN_A1.26N_AN_AN_A
83H22681N_AN_A1.26N_AN_AN_A
84H23681N_AN_A1.26N_AN_AN_A
85H20680N_AN_A1.26N_AN_AN_A
86H21680N_AN_A1.26N_AN_AN_A
87H18579N_AN_A2.25N_AN_AN_A
88H19579N_AN_A2.25N_AN_AN_A
89H14477N_AN_A2.25N_AN_AN_A
90H15477N_AN_A2.25N_AN_AN_A
91H16478N_AN_A2.25N_AN_AN_A
92H17478N_AN_A2.25N_AN_AN_A
93H7274N_AN_A0.86N_AN_AN_A
94H8274N_AN_A0.86N_AN_AN_A
95H9274N_AN_A0.86N_AN_AN_A
96H1172N_AN_A0.86N_AN_AN_A
97H2172N_AN_A0.86N_AN_AN_A
98H3172N_AN_A0.86N_AN_AN_A
99H4173N_AN_A0.86N_AN_AN_A
100H5173N_AN_A0.86N_AN_AN_A
101H6173N_AN_A0.86N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00548||

C12N14 Mass data:554.454639723
C13N14 Mass data:587.56534937
C12N15 Mass data:554.454639723
C13N15 Mass data:587.56534937

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I2
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: