Standard Compound Records

Database Entry: cq_10499

2D-Structure

3D-Structure

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Basic Information

Name:1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI)
Synonyms:1-Propanaminium, 2-(acetoxy)-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (+-)- (9CI);870-77-9;Acetyl-DL-carnitine;Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate, DL-;DL-O-Acetylcarnitine;3-acetoxy-4-trimethylammonio-butanoate;3-acetyloxy-4-trimethylammonio-butanoate
Molecular Weight:203.23558
Formula:C9H17NO4
CAS:870-77-9
Isomeric SMILES:CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Canonical SMILES:CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
InChI:InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.14 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:697490
PubChem CID:1
ChemIDplus:000870779
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|acetylcarnitine|

NMR related

MMCD Experimental_NMR: expnmr_00144 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2291530,31,16,176670.1N_AN_AN_A
2C3301629,28,21,188863.9N_AN_AN_A
3C2281430,22,14,155538.8N_AN_AN_A
4C4221028,1,1999177.5N_AN_AN_A
5O11221212N_AN_AN_AN_A
6O197221312N_AN_AN_AN_A
7O21930,231414N_AN_AN_AN_A
8C4231121,24,2077170.0N_AN_AN_A
9C1241223,2,3,41121.0N_AN_AN_A
10O208231111N_AN_AN_AN_A
11N311729,25,26,271010N_AN_AN_AN_A
12C1251331,5,6,72254.7N_AN_AN_A
13C1261331,8,9,103254.7N_AN_AN_A
14C1271331,11,12,134254.7N_AN_AN_A
15H16529N_AN_A3.355N_AN_AN_A
16H17529N_AN_A3.605N_AN_AN_A
17H18630N_AN_A4.81N_AN_AN_A
18H14428N_AN_A2.515N_AN_AN_A
19H15428N_AN_A2.765N_AN_AN_A
20H2224N_AN_A2.01N_AN_AN_A
21H3224N_AN_A2.01N_AN_AN_A
22H4224N_AN_A2.01N_AN_AN_A
23H5325N_AN_A3.3N_AN_AN_A
24H6325N_AN_A3.3N_AN_AN_A
25H7325N_AN_A3.3N_AN_AN_A
26H8326N_AN_A3.3N_AN_AN_A
27H9326N_AN_A3.3N_AN_AN_A
28H10326N_AN_A3.3N_AN_AN_A
29H11327N_AN_A3.3N_AN_AN_A
30H12327N_AN_A3.3N_AN_AN_A
31H13327N_AN_A3.3N_AN_AN_A

Mass Spectra related

C12N14 Mass data:203.115758039
C13N14 Mass data:212.14595158
C12N15 Mass data:204.112792932
C13N15 Mass data:213.142986473

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:|cq_01579|
Comments: