1,6-anhydro-N-acetyl-beta-muramic acid (CHEBI:40666)

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CHEBI:40666 - 1,6-anhydro-N-acetyl-β-muramic acid

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ChEBI Name	1,6-anhydro-N-acetyl-β-muramic acid

ChEBI ID	CHEBI:40666

ChEBI ASCII Name	1,6-anhydro-N-acetyl-beta-muramic acid

Definition	An anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-β-muramic acid.

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

Supplier Information	eMolecules:593953, ZINC000012496015

Download	Molfile XML SDF

more structures >>

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Marvin 12100714023D

36 37 0 0 0 0 999 V2000

-0.9301 1.3797 1.4997 C 0 0 1 0 0 0 0 0 0 0 0 0

0.0435 0.9535 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0

-0.0330 1.9060 -0.7211 N 0 0 0 0 0 0 0 0 0 0 0 0

0.7733 2.9863 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0

1.5622 3.1699 0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0

0.6949 3.9655 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3385 -0.4552 -0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0

-0.0850 -1.3864 0.9839 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.8275 -0.4855 -0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0

-2.0543 0.3037 -1.6007 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.6282 0.0902 0.7481 C 0 0 2 0 0 0 0 0 0 0 0 0

-2.2511 1.4835 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.0821 -0.5496 2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0297 0.3297 2.4786 O 0 0 0 0 0 0 0 0 0 0 0 0

1.2512 -1.8591 0.8056 C 0 0 2 0 0 0 0 0 0 0 0 0

1.2400 -3.0838 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8337 -2.2377 2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1726 -2.1142 3.1449 O 0 0 0 0 0 0 0 0 0 0 0 0

3.0870 -2.7103 2.2180 O 0 0 0 0 0 0 0 0 0 0 0 0

3.4615 -2.9527 3.0759 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.0012 0.2567 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6309 2.3228 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0599 0.9331 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2527 -0.7265 -0.9444 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1396 -1.5133 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.7031 -0.0455 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.8660 -0.6040 2.8002 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6844 -1.5433 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.6637 1.7595 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4162 4.7664 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0

0.9207 3.4513 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3093 4.3864 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0

0.6968 -3.8950 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7529 -2.8302 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0

2.2650 -3.4013 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8573 -1.0733 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 12 1 0 0 0 0

1 14 1 0 0 0 0

1 22 1 0 0 0 0

2 3 1 0 0 0 0

2 7 1 0 0 0 0

2 23 1 0 0 0 0

3 4 1 0 0 0 0

3 29 1 0 0 0 0

4 5 2 0 0 0 0

4 6 1 0 0 0 0

6 30 1 0 0 0 0

6 31 1 0 0 0 0

6 32 1 0 0 0 0

7 8 1 0 0 0 0

7 9 1 0 0 0 0

7 24 1 0 0 0 0

8 15 1 0 0 0 0

9 10 1 0 0 0 0

9 11 1 0 0 0 0

9 25 1 0 0 0 0

10 21 1 0 0 0 0

11 12 1 0 0 0 0

11 13 1 0 0 0 0

11 26 1 0 0 0 0

13 14 1 0 0 0 0

13 27 1 0 0 0 0

13 28 1 0 0 0 0

15 16 1 0 0 0 0

15 17 1 0 0 0 0

15 36 1 0 0 0 0

16 33 1 0 0 0 0

16 34 1 0 0 0 0

16 35 1 0 0 0 0

17 18 2 0 0 0 0

17 19 1 0 0 0 0

19 20 1 0 0 0 0

M END): 24 ms

reading 36 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

36 atoms created

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

Script completed

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Molfile expand

Formula

C11H17NO7

Net Charge

Average Mass

275.25522

Monoisotopic Mass

275.10050

InChI

InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/t4-,6-,7-,8-,9-,11-/m1/s1

InChIKey

ZFEGYUMHFZOYIY-YVNCZSHWSA-N

SMILES

C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1NC(C)=O)C(O)=O

ChEBI Ontology
Outgoing	1,6-anhydro-N-acetyl-β-muramic acid (CHEBI:40666) has functional parent N-acetyl-β-D-muramic acid (CHEBI:40729) 1,6-anhydro-N-acetyl-β-muramic acid (CHEBI:40666) is a anhydrohexose derivative (CHEBI:63379) 1,6-anhydro-N-acetyl-β-muramic acid (CHEBI:40666) is conjugate acid of 1,6-anhydro-N-acetyl-β-muramate (CHEBI:58690)

Incoming	1,6-anhydro-N-acetyl-β-muramate (CHEBI:58690) is conjugate base of 1,6-anhydro-N-acetyl-β-muramic acid (CHEBI:40666)

IUPAC Name

(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid

Synonyms	Sources
(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-hydroxy-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid	IUPAC
1,6-anhMurNAc	ChEBI
1,6-anhydro-N-acetyl-muramic acid	ChEBI
1,6-anhydro-N-acetylmuramic acid	ChEBI
2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA-BICYCLO[3.2.1]OCT-3-YLOXY)-PROPIONIC ACID	PDBeChem

Manual Xref	Database
AH0	PDBeChem
View more database links

Registry Number	Type	Source
5094595	Beilstein Registry Number	Beilstein

Citation	Type	Source
15901686	PubMed citation	Europe PMC

Last Modified

13 December 2011

CHEBI:40666 - 1,6-anhydro-N-acetyl-β-muramic acid

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