(R)-carnitinium (CHEBI:39547)

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CHEBI:39547 - (R)-carnitinium

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ChEBI Name	(R)-carnitinium

ChEBI ID	CHEBI:39547

ChEBI ASCII Name	(R)-carnitinium

Definition	A carnitinium that is the conjugate acid of (R)-carnitine.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ZINC000003079340

Download	Molfile XML SDF

more structures >>

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Marvin 12180715353D

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Marvin 12180715353D

27 26 0 0 0 0 999 V2000

-2.2374 -2.5833 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.1826 -1.8331 1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.3187 -3.8076 2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.9661 -2.1451 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1370 -0.7204 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0

-1.3086 0.1796 1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0

0.1043 -0.3209 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.1272 0.9744 -0.9326 N 0 3 2 0 0 0 0 0 0 0 0 0

-0.3232 2.0096 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3260 0.8900 -1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0338 1.3208 -1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.1343 -4.0891 2.7116 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7475 -2.8177 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.1438 -2.1696 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0143 -0.6765 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5131 0.1097 2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3089 -1.0772 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9587 -0.2415 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2827 1.8571 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0

0.4774 1.9480 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3081 2.9936 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4982 1.8513 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.1806 0.1217 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1877 0.6335 -1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0

1.9233 1.3837 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1792 0.5526 -2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8615 2.2822 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 2 0 0 0 0

1 3 1 0 0 0 0

1 4 1 0 0 0 0

3 12 1 0 0 0 0

4 5 1 0 0 0 0

4 13 1 0 0 0 0

4 14 1 0 0 0 0

5 6 1 0 0 0 0

5 7 1 0 0 0 0

5 15 1 0 0 0 0

6 16 1 0 0 0 0

7 8 1 0 0 0 0

7 17 1 0 0 0 0

7 18 1 0 0 0 0

8 9 1 0 0 0 0

8 10 1 0 0 0 0

8 11 1 0 0 0 0

9 19 1 0 0 0 0

9 20 1 0 0 0 0

9 21 1 0 0 0 0

10 22 1 0 0 0 0

10 23 1 0 0 0 0

10 24 1 0 0 0 0

11 25 1 0 0 0 0

11 26 1 0 0 0 0

11 27 1 0 0 0 0

M CHG 1 8 1

M END): 18 ms

reading 27 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

27 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C7H16NO3

Net Charge

Average Mass

162.20688

Monoisotopic Mass

162.11247

InChI

InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1

InChIKey

PHIQHXFUZVPYII-ZCFIWIBFSA-O

SMILES

C[N+](C)(C)C[C@H](O)CC(O)=O

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). (via carnitinium ) mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). (via carnitinium )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	(R)-carnitinium (CHEBI:39547) is a carnitinium (CHEBI:3424) (R)-carnitinium (CHEBI:39547) is conjugate acid of (R)-carnitine (CHEBI:16347) (R)-carnitinium (CHEBI:39547) is enantiomer of (S)-carnitinium (CHEBI:51453)

Incoming	O-acetylcarnitinium (CHEBI:15960) has functional parent (R)-carnitinium (CHEBI:39547) (R)-carnitine (CHEBI:16347) is conjugate base of (R)-carnitinium (CHEBI:39547) (S)-carnitinium (CHEBI:51453) is enantiomer of (R)-carnitinium (CHEBI:39547)

IUPAC Name

(2R)-3-carboxy-2-hydroxy-N,N,N-trimethylpropan-1-aminium

Synonym	Source
CARNITINE	PDBeChem

Manual Xref	Database
152	PDBeChem
View more database links

Last Modified

03 July 2014

CHEBI:39547 - (R)-carnitinium

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