benzoyl-AMP (CHEBI:156046)

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CHEBI:156046 - benzoyl-AMP

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ChEBI Name	benzoyl-AMP

ChEBI ID	CHEBI:156046

Definition	A purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of benzoic acid.

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

Supplier Information	ChemicalBook:CB8112714, ChemicalBook:CB6686592, eMolecules:482111, eMolecules:29549112

Download	Molfile XML SDF

more structures >>

Molfile

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The Resolver thinks Mol

OOB - Ideal conformer

RDKit 3D

starting HoverWatcher_5

Time for openFile(OOB - Ideal conformer

RDKit 3D

49 52 0 0 0 0 0 0 0 0999 V2000

-5.1290 0.0680 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.8450 -0.0080 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.9150 -1.0990 0.7150 P 0 0 1 0 0 5 0 0 0 0 0 0

-2.7530 -0.7100 2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0

-3.5410 -2.4350 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.4650 -1.1250 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.4470 -2.0620 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0

0.7980 -1.8100 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0

1.8820 -2.8670 -0.1800 C 0 0 1 0 0 0 0 0 0 0 0 0

1.8610 -3.9040 -1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0

3.2080 -2.0770 -0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0

4.0460 -2.6020 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0

2.7670 -0.6360 -0.5970 C 0 0 1 0 0 0 0 0 0 0 0 0

1.4010 -0.5460 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0

3.6100 0.3350 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0

4.8240 0.8120 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0

5.2520 1.7140 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0

4.2950 1.7390 1.6290 N 0 0 0 0 0 0 0 0 0 0 0 0

3.3280 0.9350 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0

5.5960 0.6050 -1.3810 N 0 0 0 0 0 0 0 0 0 0 0 0

6.7460 1.2320 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0

7.1900 2.0880 -0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0

6.4900 2.3560 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0

6.9630 3.2540 1.4320 N 0 0 0 0 0 0 0 0 0 0 0 0

-5.5370 -0.6690 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0

-6.0400 1.0500 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0

-5.5760 1.8940 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0

-6.4340 2.8050 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0

-7.7510 2.8840 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0

-8.2170 2.0500 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0

-7.3710 1.1350 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.3480 0.1560 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.1940 -1.9430 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8080 -3.0760 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5390 -1.8260 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7400 -3.2840 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5230 -4.5950 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0

3.7230 -2.1030 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0

4.3030 -3.5240 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0

2.8120 -0.4710 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0

2.4360 0.7630 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0

7.3480 1.0400 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0

7.8160 3.6960 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0

6.4430 3.4420 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.5480 1.8340 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0

-6.0760 3.4580 -2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0

-8.4180 3.5990 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0

-9.2460 2.1170 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0

-7.7370 0.4820 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0

24 23 1 0

23 22 1 0

23 17 2 0

29 28 1 0

29 30 2 0

22 21 2 0

28 27 2 0

17 18 1 0

17 16 1 0

18 19 2 0

30 31 1 0

27 26 1 0

21 20 1 0

16 20 2 0

16 15 1 0

26 31 2 0

26 1 1 0

19 15 1 0

15 13 1 0

1 25 2 0

1 2 1 0

13 11 1 0

13 14 1 0

3 2 1 6

11 9 1 0

11 12 1 0

9 8 1 0

9 10 1 0

14 8 1 0

7 8 1 0

7 6 1 0

6 3 1 0

3 5 2 0

3 4 1 0

4 32 1 0

7 33 1 0

7 34 1 0

8 35 1 6

9 36 1 1

10 37 1 0

11 38 1 1

12 39 1 0

13 40 1 6

19 41 1 0

21 42 1 0

24 43 1 0

24 44 1 0

27 45 1 0

28 46 1 0

29 47 1 0

30 48 1 0

31 49 1 0

M END): 25 ms

reading 49 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

49 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Formula

C17H18N5O8P

Net Charge

Average Mass

451.332

Monoisotopic Mass

451.08930

InChI

InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1

InChIKey

PTJTVELTWZMHPG-XNIJJKJLSA-N

SMILES

NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=CC=C4)=O)O)[C@@H](O)[C@H]3O

ChEBI Ontology
Outgoing	benzoyl-AMP (CHEBI:156046) has functional parent adenosine 5'-monophosphate (CHEBI:16027) benzoyl-AMP (CHEBI:156046) is a benzoate ester (CHEBI:36054) benzoyl-AMP (CHEBI:156046) is a purine ribonucleoside 5'-monophosphate (CHEBI:37021) benzoyl-AMP (CHEBI:156046) is conjugate acid of benzoyl-AMP(1−) (CHEBI:149705)

Incoming	benzoyl-AMP(1−) (CHEBI:149705) is conjugate base of benzoyl-AMP (CHEBI:156046)

IUPAC Name

5'-O-[(benzoyloxy)(hydroxy)phosphoryl]adenosine

Synonyms	Sources
5'-adenylic acid benzoyl ester	ChEBI
5'-benzoylphosphoadenosine	KEGG COMPOUND
benzoic acid AMP ester	ChEBI
benzoyl adenylate	ChEBI
benzoyl-AMP	ChEBI
Bz-AMP	ChEBI

Manual Xrefs	Databases
C06433	KEGG COMPOUND
OOB	PDBeChem
View more database links

Citations

Last Modified

01 July 2020

CHEBI:156046 - benzoyl-AMP

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