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enzymes (3) Show 3 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-08-14 17:18:54 UTC

Update Date

2021-09-14 14:57:19 UTC

HMDB ID

HMDB0006880

Secondary Accession Numbers

HMDB0006947
HMDB06880
HMDB06947

Metabolite Identification

Common Name

Acetyl adenylate

Description

Acetyl adenylate, also known as acetyl AMP, belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. In microbes acetyl adenylate also plays a role in the direction of flagellar rotation (PMID:2901103 ). Acetyl adenylate is a strong basic compound (based on its pKa). Acetyl adenylate exists in all living species, ranging from bacteria to humans. In humans, acetyl adenylate is involved in pyruvate metabolism.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

 
  Mrv0541 02231220542D          
 
 26 28  0  0  1  0            999 V2000
   18.1583  -11.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7941  -12.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3981  -11.8694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4451  -10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5265  -11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8735  -12.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7209  -11.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1424  -12.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3054  -10.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2730  -11.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6614  -13.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0644  -11.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3200  -12.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5329  -13.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3697  -12.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294  -11.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125  -13.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650  -12.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.1285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099  -12.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -12.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -11.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5953  -11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099  -10.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END

HMDB0006880
     RDKit          3D
Acetyl adenylate
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6690    2.6749    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.5145    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    1.4576   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3964    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.9235    0.3944 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9463   -2.1445    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.6593   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.2428    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.5475   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -1.8185   -0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783   -0.6790   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.8526   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2169    0.3175   -0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.4852   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    2.3369   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.6747    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.0816    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    3.3777    1.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.1733    2.3991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -0.0678    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.4473    1.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.4123    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.1562   -1.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4683   -1.7369   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -2.1180   -1.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6584   -3.4113   -1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.6756    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.5894    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    3.5877    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.4916   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -2.4518   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6583   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.6283    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.7516    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.7247   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    3.7657    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.9768    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.8074    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2620   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -2.4540   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.9538   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -3.9585   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 10  1  0
 22 13  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  1
 14 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 23 39  1  6
 24 40  1  0
 25 41  1  6
 26 42  1  0
M  END

 
  Mrv0541 02231220542D          
 
 26 28  0  0  1  0            999 V2000
   18.1583  -11.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7941  -12.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3981  -11.8694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4451  -10.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5265  -11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8735  -12.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7209  -11.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1424  -12.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3054  -10.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2730  -11.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6614  -13.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0644  -11.8349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3200  -12.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5329  -13.3691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3697  -12.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9294  -11.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800  -11.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0125  -13.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6650  -12.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.1285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099  -12.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -12.9579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8323  -11.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5953  -11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7694  -11.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099  -10.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006880

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

> <INCHI_KEY>
UBPVOHPZRZIJHM-WOUKDFQISA-N

> <FORMULA>
C12H16N5O8P

> <MOLECULAR_WEIGHT>
389.2579

> <EXACT_MASS>
389.073649025

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
33.78506478674841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(acetyloxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-4.659024191743382

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192389904808

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8364534526946747

> <JCHEM_PKA_STRONGEST_BASIC>
4.988471089896406

> <JCHEM_POLAR_SURFACE_AREA>
192.13999999999996

> <JCHEM_REFRACTIVITY>
83.21999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5'-acetylphosphoadenosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006880
     RDKit          3D
Acetyl adenylate
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6690    2.6749    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.5145    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    1.4576   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3964    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.9235    0.3944 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9463   -2.1445    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.6593   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.2428    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.5475   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -1.8185   -0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783   -0.6790   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.8526   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2169    0.3175   -0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.4852   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    2.3369   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.6747    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.0816    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    3.3777    1.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.1733    2.3991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -0.0678    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.4473    1.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.4123    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.1562   -1.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4683   -1.7369   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -2.1180   -1.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6584   -3.4113   -1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.6756    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.5894    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    3.5877    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.4916   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -2.4518   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6583   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.6283    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.7516    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.7247   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    3.7657    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.9768    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.8074    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2620   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -2.4540   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.9538   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -3.9585   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 10  1  0
 22 13  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  1
 14 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 23 39  1  6
 24 40  1  0
 25 41  1  6
 26 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      33.895 -21.692   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      35.082 -22.511   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.476 -22.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.431 -20.144   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.449 -21.505   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      35.231 -24.085   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      31.212 -21.208   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      31.999 -23.543   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      36.037 -20.150   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      37.843 -22.118   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.701 -24.736   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.987 -22.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.464 -23.543   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      32.728 -24.956   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      38.023 -23.769   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      39.068 -21.202   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      28.523 -21.615   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      29.890 -24.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      27.375 -22.640   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      25.827 -22.640   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      24.285 -22.640   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      25.820 -24.188   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      25.820 -21.099   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.511 -21.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.970 -21.298   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      24.285 -19.963   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10    9                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3   13   14                                                  
CONECT    9    4    5                                                       
CONECT   10    5   15   16                                                  
CONECT   11    6   15                                                       
CONECT   12    7   17   13                                                  
CONECT   13    8   18   12                                                  
CONECT   14    8                                                            
CONECT   15   10   11                                                       
CONECT   16   10                                                            
CONECT   17   12   19                                                       
CONECT   18   13                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   24                                                       
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0006880
HETATM    1  C1  UNL     1       5.669   2.675   1.635  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.264   1.515   0.809  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.471   1.458  -0.446  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.623   0.396   1.353  1.00  0.00           O  
HETATM    5  P1  UNL     1       4.166  -0.924   0.394  1.00  0.00           P  
HETATM    6  O3  UNL     1       4.946  -2.144   0.881  1.00  0.00           O  
HETATM    7  O4  UNL     1       4.537  -0.659  -1.234  1.00  0.00           O  
HETATM    8  O5  UNL     1       2.499  -1.243   0.486  1.00  0.00           O  
HETATM    9  C3  UNL     1       1.992  -1.547  -0.776  1.00  0.00           C  
HETATM   10  C4  UNL     1       0.524  -1.818  -0.631  1.00  0.00           C  
HETATM   11  O6  UNL     1      -0.078  -0.679  -0.120  1.00  0.00           O  
HETATM   12  C5  UNL     1      -1.425  -0.853  -0.458  1.00  0.00           C  
HETATM   13  N1  UNL     1      -2.217   0.318  -0.236  1.00  0.00           N  
HETATM   14  C6  UNL     1      -2.188   1.485  -0.865  1.00  0.00           C  
HETATM   15  N2  UNL     1      -3.115   2.337  -0.339  1.00  0.00           N  
HETATM   16  C7  UNL     1      -3.739   1.675   0.650  1.00  0.00           C  
HETATM   17  C8  UNL     1      -4.753   2.082   1.495  1.00  0.00           C  
HETATM   18  N3  UNL     1      -5.329   3.378   1.429  1.00  0.00           N  
HETATM   19  N4  UNL     1      -5.174   1.173   2.399  1.00  0.00           N  
HETATM   20  C9  UNL     1      -4.621  -0.068   2.462  1.00  0.00           C  
HETATM   21  N5  UNL     1      -3.634  -0.447   1.630  1.00  0.00           N  
HETATM   22  C10 UNL     1      -3.174   0.412   0.710  1.00  0.00           C  
HETATM   23  C11 UNL     1      -1.318  -1.156  -1.936  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.468  -1.737  -2.445  1.00  0.00           O  
HETATM   25  C12 UNL     1      -0.147  -2.118  -1.948  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.658  -3.411  -1.892  1.00  0.00           O  
HETATM   27  H1  UNL     1       5.070   2.676   2.557  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.770   2.589   1.833  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.500   3.588   1.019  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.672  -1.492  -1.724  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.491  -2.452  -1.155  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.145  -0.658  -1.429  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.360  -2.628   0.111  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.857  -1.752   0.020  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.521   1.725  -1.682  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.630   3.766   0.512  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.472   3.977   2.269  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.954  -0.807   3.187  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.998  -0.262  -2.520  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.744  -2.454  -1.846  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.525  -1.954  -2.812  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.010  -3.959  -1.350  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   30
CONECT    8    9
CONECT    9   10   31   32
CONECT   10   11   25   33
CONECT   11   12
CONECT   12   13   23   34
CONECT   13   14   22
CONECT   14   15   15   35
CONECT   15   16
CONECT   16   17   17   22
CONECT   17   18   19
CONECT   18   36   37
CONECT   19   20   20
CONECT   20   21   38
CONECT   21   22   22
CONECT   23   24   25   39
CONECT   24   40
CONECT   25   26   41
CONECT   26   42
END

HMDB0006880
     RDKit          3D
Acetyl adenylate
 42 44  0  0  0  0  0  0  0  0999 V2000
    5.6690    2.6749    1.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    1.5145    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    1.4576   -0.4457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    0.3964    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.9235    0.3944 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.9463   -2.1445    0.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -0.6593   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.2428    0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -1.5475   -0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -1.8185   -0.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0783   -0.6790   -0.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4253   -0.8526   -0.4583 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2169    0.3175   -0.2360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    1.4852   -0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    2.3369   -0.3387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    1.6747    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.0816    1.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    3.3777    1.4291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737    1.1733    2.3991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215   -0.0678    2.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.4473    1.6303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1738    0.4123    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.1562   -1.9360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4683   -1.7369   -2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466   -2.1180   -1.9476 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6584   -3.4113   -1.8921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    2.6756    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    2.5894    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5004    3.5877    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -1.4916   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4907   -2.4518   -1.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452   -0.6583   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604   -2.6283    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -1.7516    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5206    1.7247   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6298    3.7657    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4717    3.9768    2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9539   -0.8074    3.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985   -0.2620   -2.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435   -2.4540   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.9538   -2.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -3.9585   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 10  1  0
 22 13  1  0
 22 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  1
 12 34  1  1
 14 35  1  0
 18 36  1  0
 18 37  1  0
 20 38  1  0
 23 39  1  6
 24 40  1  0
 25 41  1  6
 26 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5'-Acetylphosphoadenosine	Kegg
Acetyl adenylic acid	Generator
5'-O-[Acetoxy(hydroxy)phosphoryl]adenosine	HMDB
Acetyl AMP	HMDB
Acetyladenylate	HMDB
[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] acetate	HMDB

Chemical Formula

C₁₂H₁₆N₅O₈P

Average Molecular Weight

389.2579

Monoisotopic Molecular Weight

389.073649025

IUPAC Name

(acetyloxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

Traditional Name

5'-acetylphosphoadenosine

CAS Registry Number

13015-87-7

SMILES

CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

InChI Key

UBPVOHPZRZIJHM-WOUKDFQISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose phosphate
Pentose-5-phosphate
C-glycosyl compound
Glycosyl compound
Monosaccharide phosphate
Monoalkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alkyl phosphate
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Organoheterocyclic compound
Oxacycle
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

D-tagatose 6-phosphate (CHEBI:4251 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.02 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-4.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.84	ChemAxon
pKa (Strongest Basic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	192.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.22 m³·mol⁻¹	ChemAxon
Polarizability	33.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	191.068	31661259
DarkChem	[M-H]-	180.653	31661259
DeepCCS	[M+H]+	159.893	30932474
DeepCCS	[M-H]-	157.497	30932474
DeepCCS	[M-2H]-	190.515	30932474
DeepCCS	[M+Na]+	165.634	30932474
AllCCS	[M+H]+	184.2	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	186.6	32859911
AllCCS	[M+Na]+	187.3	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	180.1	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetyl adenylate	CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N	3987.1	Standard polar	33892256
Acetyl adenylate	CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N	2433.9	Standard non polar	33892256
Acetyl adenylate	CC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N	3329.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetyl adenylate,1TMS,isomer #1	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3161.9	Semi standard non polar	33892256
Acetyl adenylate,1TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3162.1	Semi standard non polar	33892256
Acetyl adenylate,1TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3178.7	Semi standard non polar	33892256
Acetyl adenylate,1TMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3225.9	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #1	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3059.5	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #2	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3084.2	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #3	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3113.6	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3096.1	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #5	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3116.3	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #6	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3157.6	Semi standard non polar	33892256
Acetyl adenylate,2TMS,isomer #7	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3150.6	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3041.8	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3103.6	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4962.8	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3084.0	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3169.1	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4896.6	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3111.5	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3187.2	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4698.9	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3101.9	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	3219.6	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O	4665.8	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3116.2	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3175.9	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4668.2	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3112.1	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	3212.7	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C	4645.9	Standard polar	33892256
Acetyl adenylate,3TMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3138.4	Semi standard non polar	33892256
Acetyl adenylate,3TMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	3226.3	Standard non polar	33892256
Acetyl adenylate,3TMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C	4487.4	Standard polar	33892256
Acetyl adenylate,4TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3107.7	Semi standard non polar	33892256
Acetyl adenylate,4TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3132.7	Standard non polar	33892256
Acetyl adenylate,4TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4416.6	Standard polar	33892256
Acetyl adenylate,4TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3105.9	Semi standard non polar	33892256
Acetyl adenylate,4TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	3183.8	Standard non polar	33892256
Acetyl adenylate,4TMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C	4323.5	Standard polar	33892256
Acetyl adenylate,4TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3127.1	Semi standard non polar	33892256
Acetyl adenylate,4TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	3184.5	Standard non polar	33892256
Acetyl adenylate,4TMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O)O[Si](C)(C)C	4166.9	Standard polar	33892256
Acetyl adenylate,4TMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3145.5	Semi standard non polar	33892256
Acetyl adenylate,4TMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3174.1	Standard non polar	33892256
Acetyl adenylate,4TMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	4128.7	Standard polar	33892256
Acetyl adenylate,5TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3160.2	Semi standard non polar	33892256
Acetyl adenylate,5TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3109.8	Standard non polar	33892256
Acetyl adenylate,5TMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3920.7	Standard polar	33892256
Acetyl adenylate,1TBDMS,isomer #1	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3362.1	Semi standard non polar	33892256
Acetyl adenylate,1TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3368.4	Semi standard non polar	33892256
Acetyl adenylate,1TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3387.7	Semi standard non polar	33892256
Acetyl adenylate,1TBDMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3404.9	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #1	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3457.4	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #2	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3474.4	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #3	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3483.7	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3491.9	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #5	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3492.8	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #6	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3529.8	Semi standard non polar	33892256
Acetyl adenylate,2TBDMS,isomer #7	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O	3544.2	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3589.2	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3609.1	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	5025.6	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3628.5	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3737.5	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4930.7	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3636.3	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3716.5	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4789.2	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3649.0	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	3788.0	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #4	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O	4688.2	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3649.1	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3711.6	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #5	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4758.3	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3660.5	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	3787.1	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #6	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C	4671.3	Standard polar	33892256
Acetyl adenylate,3TBDMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3671.0	Semi standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3761.2	Standard non polar	33892256
Acetyl adenylate,3TBDMS,isomer #7	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4569.9	Standard polar	33892256
Acetyl adenylate,4TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3796.2	Semi standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3798.5	Standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #1	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4596.7	Standard polar	33892256
Acetyl adenylate,4TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3808.7	Semi standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	3883.4	Standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #2	CC(=O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	4438.4	Standard polar	33892256
Acetyl adenylate,4TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3806.8	Semi standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	3847.7	Standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #3	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)O[Si](C)(C)C(C)(C)C	4345.0	Standard polar	33892256
Acetyl adenylate,4TBDMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3818.1	Semi standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3845.0	Standard non polar	33892256
Acetyl adenylate,4TBDMS,isomer #4	CC(=O)OP(=O)(OC[C@H]1O[C@@H](N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)[C@H](O)[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4313.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl adenylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvt-5913000000-4b21305f5ae8862b482a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl adenylate GC-MS (2 TMS) - 70eV, Positive	splash10-00pl-4891600000-9a73d48fc64423dadb41	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetyl adenylate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 10V, Positive-QTOF	splash10-000j-1819000000-91af5d9e32b06642ebc1	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 20V, Positive-QTOF	splash10-000i-0901000000-afcae5af796629b17092	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 40V, Positive-QTOF	splash10-000i-1900000000-b6122ae0e10da781cb2d	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 10V, Negative-QTOF	splash10-00c9-2809000000-bcbe596d9947ab374421	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 20V, Negative-QTOF	splash10-003r-4901000000-e99793fd821fb5ed2ce6	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 40V, Negative-QTOF	splash10-0059-9600000000-330dd6ff381223198137	2016-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 10V, Negative-QTOF	splash10-004i-9207000000-c9056b53b7f2de35a539	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 20V, Negative-QTOF	splash10-004i-9000000000-96e1b63842f8da6ebff1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 40V, Negative-QTOF	splash10-004i-9401000000-cd08c7e9a7e3e907c297	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 10V, Positive-QTOF	splash10-000b-0709000000-34fe58dab04cb119586b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 20V, Positive-QTOF	splash10-000i-0900000000-5a7ea1def3994bcf6104	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetyl adenylate 40V, Positive-QTOF	splash10-000i-2900000000-5d20315604caf03652f5	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Pyruvate metabolism	Not Available
Leigh Syndrome		Not Available
Pyruvate Decarboxylase E1 Component Deficiency (PDHE1 Deficiency)		Not Available
Pyruvate Dehydrogenase Complex Deficiency		Not Available
Primary hyperoxaluria II, PH2		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024132

KNApSAcK ID

Not Available

Chemspider ID

389703

KEGG Compound ID

C05993

BioCyc ID

ACETYL_AMP

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440867

PDB ID

Not Available

ChEBI ID

37666

Food Biomarker Ontology

Not Available

VMH ID

HC01672

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

WEBSTER LT Jr: STUDIES OF THE ACETYL COENZYME A SYNTHETASE REACTION. I. ISOLATION AND CHARACTERIZATION OF ENZYME-BOUND ACETYL ADENYLATE. J Biol Chem. 1963 Dec;238:4010-5. [PubMed:14086739 ]
Webster LT Jr: Studies of the acetyl coenzyme A synthetase reaction. V. The requirement for monovalent and divalent cations in partial reactions involving enzyme-bound acetyl adenylate. J Biol Chem. 1967 Mar 25;242(6):1232-40. [PubMed:4290317 ]
Hilscher LW, Hanson CD, Russell DH, Raushel FM: Measurement of positional isotope exchange rates in enzyme-catalyzed reactions by fast atom bombardment mass spectrometry: application to argininosuccinate synthetase. Biochemistry. 1985 Oct 8;24(21):5888-93. [PubMed:2867775 ]
Schmellenkamp H, Eggerer H: Mechanism of enzymic acetylation of des-acetyl citrate lyase. Proc Natl Acad Sci U S A. 1974 May;71(5):1987-91. [PubMed:4365579 ]
Ramponi G, Manao G, Camici G: Nonenzymatic acetylation of histones with acetyl phosphate and acetyl adenylate. Biochemistry. 1975 Jun 17;14(12):2681-5. [PubMed:238571 ]
Camici G, Manao G, Ramponi G: Nonenzymatic reactivation of des-acetyl citrate lyase by acetyl adenylate. First example of enzyme activation by chemotrophic modification. Physiol Chem Phys. 1975;7(5):409-14. [PubMed:698 ]
Shewmaker CK, Wagner TE: Analysis of binding interactions between histone core complex and simian virus 40 DNA. A comparison of acetylated versus non-acetylated histone core complexes. Eur J Biochem. 1980 Jun;107(2):505-10. [PubMed:6249594 ]
Cohen BN, Blue WT, Wagner TE: Chemically induced gene expression. Manipulation of the transforming ability of simian virus 40 minichromatin by specific chemical hyperacetylation of histones H3 and H4. Eur J Biochem. 1980 Jun;107(2):511-8. [PubMed:6249595 ]
Krajewski WA, Luchnik AN: Relationship of histone acetylation to DNA topology and transcription. Mol Gen Genet. 1991 Dec;230(3):442-8. [PubMed:1662766 ]
Krajewski WA: Effect of nonenzymatic histone acetylation on chromatin high-order folding. Biochem Biophys Res Commun. 1996 Apr 16;221(2):295-9. [PubMed:8619849 ]
Wolfe AJ, Conley MP, Berg HC: Acetyladenylate plays a role in controlling the direction of flagellar rotation. Proc Natl Acad Sci U S A. 1988 Sep;85(18):6711-5. [PubMed:2901103 ]

Enzymes

Enzyme Details

1. Acetyl-coenzyme A synthetase, cytoplasmic

General function:: Involved in acetate-CoA ligase activity
Specific function:: Activates acetate so that it can be used for lipid synthesis or for energy generation.
Gene Name:: ACSS2
Uniprot ID:: Q9NR19
Molecular weight:: 78579.11

Reactions

Acetyl adenylate + Coenzyme A → Adenosine monophosphate + Acetyl-CoA	details
Adenosine triphosphate + Acetic acid → Pyrophosphate + Acetyl adenylate	details

Enzyme Details

2. Acetyl-coenzyme A synthetase 2-like, mitochondrial

General function:: Involved in acetate-CoA ligase activity
Specific function:: Important for maintaining normal body temperature during fasting and for energy homeostasis. Essential for energy expenditure under ketogenic conditions (By similarity). Converts acetate to acetyl-CoA so that it can be used for oxidation through the tricarboxylic cycle to produce ATP and CO(2).
Gene Name:: ACSS1
Uniprot ID:: Q9NUB1
Molecular weight:: 74625.88

Reactions

Acetyl adenylate + Coenzyme A → Adenosine monophosphate + Acetyl-CoA	details
Adenosine triphosphate + Acetic acid → Pyrophosphate + Acetyl adenylate	details

Enzyme Details

3. ACSS2 protein

General function:: Involved in acetate-CoA ligase activity
Specific function:: Not Available
Gene Name:: ACSS2
Uniprot ID:: Q96FY7
Molecular weight:: 59346.4

Showing metabocard for Acetyl adenylate (HMDB0006880)

MOL for HMDB0006880 (Acetyl adenylate)

3D MOL for HMDB0006880 (Acetyl adenylate)

3D SDF for HMDB0006880 (Acetyl adenylate)

3D-SDF for HMDB0006880 (Acetyl adenylate)

PDB for HMDB0006880 (Acetyl adenylate)

3D PDB for HMDB0006880 (Acetyl adenylate)

SMILES for HMDB0006880 (Acetyl adenylate)

INCHI for HMDB0006880 (Acetyl adenylate)

Structure for HMDB0006880 (Acetyl adenylate)

3D Structure for HMDB0006880 (Acetyl adenylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions