pantetheine (CHEBI:16753)

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CHEBI:16753 - pantetheine

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ChEBI Name	pantetheine

ChEBI ID	CHEBI:16753

Definition	An amide obtained by formal condensation of the carboxy group of pantothenic acid and the amino group of cysteamine.

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

Secondary ChEBI IDs	CHEBI:7913, CHEBI:14734, CHEBI:25843

Supplier Information	ChemicalBook:CB4926663, ZINC000003869684

Download	Molfile XML SDF

more structures >>

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The Resolver thinks Mol

PNY - Ideal conformer

Mrv1927 07142111413D

starting HoverWatcher_5

Time for openFile(PNY - Ideal conformer

Mrv1927 07142111413D

40 39 0 0 0 0 999 V2000

-4.2820 -0.7330 1.1740 C 0 0 1 0 0 0 0 0 0 0 0 0

-3.2690 -1.7030 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0

2.4990 1.1580 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.3670 1.8140 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.7410 -2.0300 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.2290 -0.6410 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0

7.5590 -0.3360 0.2080 S 0 0 0 0 0 0 0 0 0 0 0 0

5.9530 -0.7790 -0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0

-5.6280 -0.8780 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0

4.8520 0.0560 0.1480 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.0010 0.7790 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0

1.1000 -0.0560 -0.5990 C 0 0 1 0 0 0 0 0 0 0 0 0

3.5550 -0.3010 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.2980 0.4210 -0.5210 N 0 0 0 0 0 0 0 0 0 0 0 0

2.4340 0.3110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4190 1.0340 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.7370 0.7480 -0.7630 C 0 0 2 0 0 0 0 0 0 0 0 0

-4.6970 1.7300 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0

-4.9650 0.0230 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.2850 -0.5640 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.6830 -2.6940 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.1360 -1.5590 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3060 -1.6120 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.7990 -2.1600 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0

8.4160 -1.1340 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0

5.9670 -0.5810 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0

5.7570 -1.8370 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.2980 -0.0890 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0

-5.5800 -0.8690 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.0010 -1.8440 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0

4.8380 -0.1410 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0

5.0480 1.1150 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.0150 0.5810 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1950 1.8370 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9040 -1.1150 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0

1.1140 0.1410 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0

3.5040 -0.9780 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3490 -0.2560 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.6090 0.7830 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.8620 1.7550 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0

1 5 1 0 0 0 0

1 6 1 0 0 0 0

2 6 1 0 0 0 0

3 15 2 0 0 0 0

4 16 2 0 0 0 0

6 9 1 0 0 0 0

6 17 1 0 0 0 0

7 8 1 0 0 0 0

8 10 1 0 0 0 0

10 13 1 0 0 0 0

11 12 1 0 0 0 0

11 14 1 0 0 0 0

12 15 1 0 0 0 0

13 15 1 0 0 0 0

14 16 1 0 0 0 0

16 17 1 0 0 0 0

17 18 1 0 0 0 0

1 19 1 0 0 0 0

1 20 1 0 0 0 0

2 21 1 0 0 0 0

2 22 1 0 0 0 0

2 23 1 0 0 0 0

5 24 1 0 0 0 0

7 25 1 0 0 0 0

8 26 1 0 0 0 0

8 27 1 0 0 0 0

9 28 1 0 0 0 0

9 29 1 0 0 0 0

9 30 1 0 0 0 0

10 31 1 0 0 0 0

10 32 1 0 0 0 0

11 33 1 0 0 0 0

11 34 1 0 0 0 0

12 35 1 0 0 0 0

12 36 1 0 0 0 0

13 37 1 0 0 0 0

14 38 1 0 0 0 0

17 39 1 6 0 0 0

18 40 1 0 0 0 0

M END): 16 ms

reading 40 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

40 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Wikipedia	License
Pantetheine is the cysteamine amide analog of pantothenic acid (vitamin B5). The dimer of this compound, pantethine is more commonly known, and is considered to be the most potent form of vitamin B5. Pantetheine is an intermediate in the catabolism of coenzyme A by the body.
Read full article at Wikipedia

Formula

C11H22N2O4S

Net Charge

Average Mass

278.370

Monoisotopic Mass

278.13003

InChI

InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

InChIKey

ZNXZGRMVNNHPCA-VIFPVBQESA-N

SMILES

CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS

Metabolite of Species	Details
Mus musculus (NCBI:txid10090)	Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606)	See: DOI

Roles Classification
Biological Role(s):	human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites. cofactor An organic molecule or ion (usually a metal ion) that is required by an enzyme for its activity. It may be attached either loosely (coenzyme) or tightly (prosthetic group). (via pantothenic acids ) water-soluble vitamin (role) Any vitamin that dissolves in water and readily absorbed into tissues for immediate use. Unlike the fat-soluble vitamins, they are not stored in the body and need to be replenished regularly in the diet and will rarely accumulate to toxic levels since they are quickly excreted from the body via urine. (via pantothenic acids )

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	pantetheine (CHEBI:16753) has role human metabolite (CHEBI:77746) pantetheine (CHEBI:16753) has role metabolite (CHEBI:25212) pantetheine (CHEBI:16753) has role mouse metabolite (CHEBI:75771) pantetheine (CHEBI:16753) is a pantetheines (CHEBI:25845) pantetheine (CHEBI:16753) is a thiol (CHEBI:29256)

IUPAC Name

(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

Synonyms	Sources
(R)-pantetheine	UniProt
(R)-Pantetheine	KEGG COMPOUND
D-Pantetheine	ChemIDplus
Lactobacillus bulgaricus factor	ChemIDplus
Pantetheine	KEGG COMPOUND

Manual Xrefs	Databases
388453	ChemSpider
C00831	KEGG COMPOUND
CPD-511	MetaCyc
FDB023172	FooDB
HMDB0003426	HMDB
Pantetheine	Wikipedia
PNY	PDBeChem
View more database links

Registry Numbers	Types	Sources
1714196	Reaxys Registry Number	Reaxys
496-65-1	CAS Registry Number	KEGG COMPOUND
496-65-1	CAS Registry Number	ChemIDplus

Citations

Akinnusi TO, Vong K, Auclair K (2011)
Geminal dialkyl derivatives of N-substituted pantothenamides: synthesis and antibacterial activity.
Bioorganic & medicinal chemistry 19, 2696-2706 [PubMed:21440446]
[show Abstract]

Yoon HJ, Kang JY, Mikami B, Lee HH, Suh SW (2011)
Crystal structure of phosphopantetheine adenylyltransferase from Enterococcus faecalis in the ligand-unbound state and in complex with ATP and pantetheine.
Molecules and cells 32, 431-435 [PubMed:21912874]
[show Abstract]

Guy JE, Whittle E, Moche M, Lengqvist J, Lindqvist Y, Shanklin J (2011)
Remote control of regioselectivity in acyl-acyl carrier protein-desaturases.
Proceedings of the National Academy of Sciences of the United States of America 108, 16594-16599 [PubMed:21930947]
[show Abstract]

Nitto T, Inoue T, Node K (2008)
Alternative spliced variants in the pantetheinase family of genes expressed in human neutrophils.
Gene 426, 57-64 [PubMed:18805469]
[show Abstract]

Last Modified

14 July 2021

CHEBI:16753 - pantetheine

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