Standard Compound Records

Database Entry: cq_01579

2D-Structure

3D-Structure

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Basic Information

Name:O-Acetylcarnitine;O-Acetyl-L-carnitine
Synonyms:O-Acetylcarnitine;O-Acetyl-L-carnitine;1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (R)-;5080-50-2;Acetylcarnitine L-form hydrochloride;o-Acetyl-L-carnitine hydrochloride;3-acetoxy-4-trimethylammonio-butanoate hydrochloride;3-acetyloxy-4-trimethylammonio-butanoate hydrochloride;HMDB00201;HMDB00456;HMDB00515;;L-Acetylcarnitine;(-)-Acetylcarnitine;(R)-Acetylcarnitine;ALCAR;Acetyl-L-(-)-carnitine;Acetyl-L-carnitine;Acetylcarnitine;L-Carnitine acetyl ester;L-O-Acetylcarnitine;Levocarnitine acetyl;Nicetile;(+-)-Acetylcarnitine;3R)-3-acetyloxy-4-trimethylammonio-butanoate
Molecular Weight:204.24352
Formula:C9H18NO4+
CAS:3040-38-8
Isomeric SMILES:CC(=O)O[C@H](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/p+1/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.45 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.14 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02571
PubChem SID:3885494
PubChem CID:3083887
ChemIDplus:005080502
CHEBI:15960
HMDB:|HMDB00201||HMDB00456||HMDB00515|
PDB Component ID:
MetaCyc ID:|(-)o-acetylcarnitine|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00436 ||

HMDB_PREDICTED_HNMR: HMDB00201 || HMDB00456 || HMDB00515 ||

HMDB_PREDICTED_CNMR: HMDB00201 || HMDB00456 || HMDB00515 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2301631,32,16,176670.1N_AN_AN_A
2C3311730,29,22,188862.9N_AN_AN_A
3N321830,26,27,281010N_AN_AN_AN_A
4C2291531,23,14,155539.3N_AN_AN_A
5O221031,241414N_AN_AN_AN_A
6C1261432,5,6,72254.7N_AN_AN_A
7C1271432,8,9,103254.7N_AN_AN_A
8C1281432,11,12,134254.7N_AN_AN_A
9C4231129,21,1999177.5N_AN_AN_A
10C4241222,25,2077170.0N_AN_AN_A
11O21923,11212N_AN_AN_AN_A
12O197231312N_AN_AN_AN_A
13C1251324,2,3,41121.0N_AN_AN_A
14O208241111N_AN_AN_AN_A
15H16530N_AN_A3.355N_AN_AN_A
16H17530N_AN_A3.605N_AN_AN_A
17H18631N_AN_A4.91N_AN_AN_A
18H14429N_AN_A2.345N_AN_AN_A
19H15429N_AN_A2.595N_AN_AN_A
20H5326N_AN_A3.3N_AN_AN_A
21H6326N_AN_A3.3N_AN_AN_A
22H7326N_AN_A3.3N_AN_AN_A
23H8327N_AN_A3.3N_AN_AN_A
24H9327N_AN_A3.3N_AN_AN_A
25H10327N_AN_A3.3N_AN_AN_A
26H11328N_AN_A3.3N_AN_AN_A
27H12328N_AN_A3.3N_AN_AN_A
28H13328N_AN_A3.3N_AN_AN_A
29H1121N_AN_A12.35N_AN_AN_A
30H2225N_AN_A2.01N_AN_AN_A
31H3225N_AN_A2.01N_AN_AN_A
32H4225N_AN_A2.01N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00201||

C12N14 Mass data:204.123583071
C13N14 Mass data:213.153776612
C12N15 Mass data:205.120617965
C13N15 Mass data:214.150811505

Miscellanea

Order_Status:DONE
Organism:ago; cal; cel; cne; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; esbi; hsa; map; mmu; mpn; mpu; sce; sco; tcr; ecsv; emte; fal; fra; ko; ptr; tbr; afm; ani; aor; cfa; gga; pic; sen; spu; stp
Location:Fridge C UW Box 3 C5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_10499|
Comments: