MiMeDB: Showing metabocard for L-2-Aminoadipate adenylate (MMDBc0047963)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-23 23:19:11 UTC

Update Date

2024-04-30 20:33:55 UTC

Metabolite ID

MMDBc0047963

Metabolite Identification

Common Name

L-2-Aminoadipate adenylate

Description

L-2-Aminoadipate adenylate is an intermediate in Lysine biosynthesis. L-2-Aminoadipate adenylate is the 4th to last step in the synthesis of L-Lysine and is converted from L-2-Aminoadipate via the enzyme aminoadipate-semialdehyde dehydrogenase (EC 1.2.1.31). It is then converted to alpha-Aminoadipoyl-S-acyl enzyme via the enzyme aminoadipate-semialdehyde dehydrogenase (EC 1.2.1.31).

Structure

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


  Mrv0541 02231220562D          

 33 35  0  0  1  0            999 V2000
   18.5560  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5560  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -11.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -10.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0990   -9.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429  -10.0688    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   20.6995  -10.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360  -10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5229   -9.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8084  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799  -10.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8004  -10.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0547   -9.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3873  -10.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6336   -9.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486  -10.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -9.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987  -10.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913  -10.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -9.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702  -10.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6165  -10.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564  -11.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491  -10.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279  -11.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2129  -11.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360   -9.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 18 33  1  0  0  0  0
M  END

HMDB0006941
     RDKit          3D
L-2-Aminoadipate adenylate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.5252    3.6699    0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    2.3394    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5424    1.7994   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    0.5324   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -0.2041   -0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.2854    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    1.5715    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.7962    1.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.6666    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.2918    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -1.6448    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.9275    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.0714   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.6291    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.3905    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.0168    2.0918 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6256   -2.1581    3.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -2.9888    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.3886    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.1133    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0892   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.2573    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.3095   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.6109   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    1.2104    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3478    2.6159   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.4388    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.7847    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    1.1059    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.2941   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4038   -1.6945   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.6617   -1.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -2.9058   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    4.4976    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298    3.8542    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3795    0.1174   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.5574    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.3832    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -3.1331   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.5624    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.8439   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.3305    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7733    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.8333   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    2.3568   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.8277   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.4728   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.8051   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1546    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    2.7887    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    2.8091   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    0.7019   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.1930   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.6647   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.8587   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -3.5895   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 13 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  7  2  1  0
 32 11  1  0
 10  6  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  6
 33 56  1  0
M  END


  Mrv0541 02231220562D          

 33 35  0  0  1  0            999 V2000
   18.5560  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5560  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -11.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -11.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9850  -10.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2705  -10.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0990   -9.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2785   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9429  -10.0688    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   20.6995  -10.2084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1360  -10.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5229   -9.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8084  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799  -10.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8004  -10.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0547   -9.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3873  -10.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6336   -9.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486  -10.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8799   -9.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2125  -10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4588   -9.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2987  -10.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7913  -10.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0377   -9.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3702  -10.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6165  -10.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564  -11.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491  -10.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5303   -9.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4279  -11.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2129  -11.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1360   -9.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  6  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047963

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CCCC(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1

> <INCHI_KEY>
POJWEBKSMOTPNS-ILUWSIKFSA-N

> <FORMULA>
C16H23N6O10P

> <MOLECULAR_WEIGHT>
490.3618

> <EXACT_MASS>
490.121327498

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
43.508189926222315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-6.671424669928353

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.82627157183639

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7792957754696692

> <JCHEM_PKA_STRONGEST_BASIC>
9.525621132305863

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999998

> <JCHEM_REFRACTIVITY>
106.46499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-6-({[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-oxohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006941
     RDKit          3D
L-2-Aminoadipate adenylate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.5252    3.6699    0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    2.3394    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5424    1.7994   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    0.5324   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -0.2041   -0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.2854    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    1.5715    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.7962    1.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.6666    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.2918    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -1.6448    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.9275    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.0714   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.6291    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.3905    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.0168    2.0918 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6256   -2.1581    3.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -2.9888    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.3886    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.1133    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0892   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.2573    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.3095   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.6109   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    1.2104    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3478    2.6159   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.4388    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.7847    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    1.1059    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.2941   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4038   -1.6945   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.6617   -1.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -2.9058   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    4.4976    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298    3.8542    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3795    0.1174   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.5574    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.3832    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -3.1331   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.5624    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.8439   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.3305    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7733    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.8333   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    2.3568   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.8277   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.4728   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.8051   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1546    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    2.7887    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    2.8091   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    0.7019   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.1930   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.6647   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.8587   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -3.5895   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 13 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  7  2  1  0
 32 11  1  0
 10  6  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  6
 33 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      34.638 -19.826   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      34.638 -21.366   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      35.972 -22.136   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      37.305 -21.366   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      37.305 -19.826   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.972 -19.056   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      35.651 -17.549   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      34.120 -17.388   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      33.493 -18.795   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      38.639 -19.056   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      31.987 -19.115   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.843 -18.085   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.509 -18.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.829 -20.361   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.361 -20.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      28.102 -18.229   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      26.856 -19.134   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      25.449 -18.507   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      24.357 -20.054   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.042 -17.881   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.797 -18.786   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.390 -18.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.958 -20.318   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.144 -19.065   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.737 -18.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.491 -19.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.084 -18.717   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.652 -20.875   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      14.838 -19.623   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      15.923 -17.186   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      28.799 -21.506   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      32.131 -21.856   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      26.387 -17.217   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    1   11                                                  
CONECT   10    5                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14   11   32                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   33                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   24                                                       
CONECT   23   21                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   29   30                                                  
CONECT   28   26                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   14                                                            
CONECT   32   15                                                            
CONECT   33   18                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

COMPND    HMDB0006941
HETATM    1  N1  UNL     1      -6.525   3.670   0.950  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.499   2.339   0.468  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.542   1.799  -0.183  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.512   0.532  -0.640  1.00  0.00           C  
HETATM    5  N3  UNL     1      -6.424  -0.204  -0.443  1.00  0.00           N  
HETATM    6  C3  UNL     1      -5.364   0.285   0.197  1.00  0.00           C  
HETATM    7  C4  UNL     1      -5.388   1.571   0.664  1.00  0.00           C  
HETATM    8  N4  UNL     1      -4.210   1.796   1.257  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.484   0.667   1.152  1.00  0.00           C  
HETATM   10  N5  UNL     1      -4.167  -0.292   0.501  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.762  -1.645   0.174  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.577  -1.927   0.787  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.582  -2.071  -0.135  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.219  -1.629   0.338  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.119  -2.390   1.445  1.00  0.00           O  
HETATM   16  P1  UNL     1       1.618  -2.017   2.092  1.00  0.00           P  
HETATM   17  O3  UNL     1       1.626  -2.158   3.605  1.00  0.00           O  
HETATM   18  O4  UNL     1       2.853  -2.989   1.436  1.00  0.00           O  
HETATM   19  O5  UNL     1       1.986  -0.389   1.740  1.00  0.00           O  
HETATM   20  C9  UNL     1       2.743  -0.113   0.594  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.104  -1.089  -0.105  1.00  0.00           O  
HETATM   22  C10 UNL     1       3.096   1.257   0.230  1.00  0.00           C  
HETATM   23  C11 UNL     1       3.951   1.309  -1.002  1.00  0.00           C  
HETATM   24  C12 UNL     1       5.267   0.611  -0.892  1.00  0.00           C  
HETATM   25  C13 UNL     1       6.102   1.210   0.224  1.00  0.00           C  
HETATM   26  N6  UNL     1       6.348   2.616  -0.039  1.00  0.00           N  
HETATM   27  C14 UNL     1       7.368   0.439   0.290  1.00  0.00           C  
HETATM   28  O7  UNL     1       7.324  -0.785   0.512  1.00  0.00           O  
HETATM   29  O8  UNL     1       8.562   1.106   0.103  1.00  0.00           O  
HETATM   30  C15 UNL     1      -2.036  -1.294  -1.355  1.00  0.00           C  
HETATM   31  O9  UNL     1      -1.404  -1.694  -2.505  1.00  0.00           O  
HETATM   32  C16 UNL     1      -3.521  -1.662  -1.335  1.00  0.00           C  
HETATM   33  O10 UNL     1      -3.728  -2.906  -1.883  1.00  0.00           O  
HETATM   34  H1  UNL     1      -6.638   4.498   0.298  1.00  0.00           H  
HETATM   35  H2  UNL     1      -6.430   3.854   1.990  1.00  0.00           H  
HETATM   36  H3  UNL     1      -8.379   0.117  -1.169  1.00  0.00           H  
HETATM   37  H4  UNL     1      -2.476   0.557   1.547  1.00  0.00           H  
HETATM   38  H5  UNL     1      -4.568  -2.383   0.419  1.00  0.00           H  
HETATM   39  H6  UNL     1      -1.479  -3.133  -0.458  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.210  -0.562   0.636  1.00  0.00           H  
HETATM   41  H8  UNL     1       0.493  -1.844  -0.498  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.624  -3.330   0.546  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.584   1.773   1.091  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.169   1.833  -0.012  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.154   2.357  -1.313  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.371   0.828  -1.828  1.00  0.00           H  
HETATM   47  H14 UNL     1       5.188  -0.473  -0.762  1.00  0.00           H  
HETATM   48  H15 UNL     1       5.812   0.805  -1.856  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.560   1.155   1.190  1.00  0.00           H  
HETATM   50  H17 UNL     1       7.355   2.789   0.203  1.00  0.00           H  
HETATM   51  H18 UNL     1       6.217   2.809  -1.058  1.00  0.00           H  
HETATM   52  H19 UNL     1       9.254   0.702  -0.529  1.00  0.00           H  
HETATM   53  H20 UNL     1      -1.997  -0.193  -1.191  1.00  0.00           H  
HETATM   54  H21 UNL     1      -2.041  -1.665  -3.239  1.00  0.00           H  
HETATM   55  H22 UNL     1      -4.119  -0.859  -1.833  1.00  0.00           H  
HETATM   56  H23 UNL     1      -3.567  -3.590  -1.187  1.00  0.00           H  
CONECT    1    2   34   35
CONECT    2    3    3    7
CONECT    3    4
CONECT    4    5    5   36
CONECT    5    6
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   37
CONECT   10   11
CONECT   11   12   32   38
CONECT   12   13
CONECT   13   14   30   39
CONECT   14   15   40   41
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   42
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   43   44
CONECT   23   24   45   46
CONECT   24   25   47   48
CONECT   25   26   27   49
CONECT   26   50   51
CONECT   27   28   28   29
CONECT   29   52
CONECT   30   31   32   53
CONECT   31   54
CONECT   32   33   55
CONECT   33   56
END

HMDB0006941
     RDKit          3D
L-2-Aminoadipate adenylate
 56 58  0  0  0  0  0  0  0  0999 V2000
   -6.5252    3.6699    0.9505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994    2.3394    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5424    1.7994   -0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5115    0.5324   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4238   -0.2041   -0.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.2854    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    1.5715    0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    1.7962    1.2568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4842    0.6666    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -0.2918    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7619   -1.6448    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -1.9275    0.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -2.0714   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.6291    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1195   -2.3905    1.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -2.0168    2.0918 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.6256   -2.1581    3.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -2.9888    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858   -0.3886    1.7399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429   -0.1133    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -1.0892   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.2573    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.3095   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    0.6109   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    1.2104    0.2241 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3478    2.6159   -0.0394 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    0.4388    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3242   -0.7847    0.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5621    1.1059    0.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -1.2941   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4038   -1.6945   -2.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -1.6617   -1.3347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7277   -2.9058   -1.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6380    4.4976    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298    3.8542    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3795    0.1174   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761    0.5574    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -2.3832    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4793   -3.1331   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.5624    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927   -1.8439   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236   -3.3305    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    1.7733    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    1.8333   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542    2.3568   -1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.8277   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -0.4728   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    0.8051   -1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    1.1546    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3551    2.7887    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    2.8091   -1.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    0.7019   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -0.1930   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -1.6647   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -0.8587   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -3.5895   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 13 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
  7  2  1  0
 32 11  1  0
 10  6  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 18 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  1
 26 50  1  0
 26 51  1  0
 29 52  1  0
 30 53  1  1
 31 54  1  0
 32 55  1  6
 33 56  1  0
M  END

Synonyms

Value	Source
L-2-Aminoadipic acid adenylic acid	Generator
5-Adenylyl-2-aminoadipate	HMDB
alpha-Aminoadipoyl-C6-AMP	HMDB
(2S)-2-Amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoate	HMDB

Molecular Formula

C₁₆H₂₃N₆O₁₀P

Average Mass

490.3618

Monoisotopic Mass

490.121327498

IUPAC Name

(2S)-2-amino-6-[({[(3S,4R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-oxohexanoic acid

Traditional Name

(2S)-2-amino-6-({[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCC(=O)OP(O)(=O)OCC1OC([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O

InChI Identifier

InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8?,11+,12+,15?/m0/s1

InChI Key

POJWEBKSMOTPNS-ILUWSIKFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 5'-acylphosphoadenosines. These are ribonucleoside derivatives containing an adenoside moiety, where the phosphate group is acylated.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine ribonucleotides

Direct Parent

5'-acylphosphoadenosines

Alternative Parents

Substituents

5'-acylphosphoadenosine
Pentose phosphate
Pentose-5-phosphate
N-glycosyl compound
Glycosyl compound
6-aminopurine
Monosaccharide phosphate
Alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Pentose monosaccharide
Imidazopyrimidine
Purine
Medium-chain fatty acid
Hydroxy fatty acid
Acyl phosphate
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Alkyl phosphate
Fatty acyl
Phosphoric acid ester
Dicarboxylic acid or derivatives
Fatty acid
Pyrimidine
Azole
Heteroaromatic compound
Tetrahydrofuran
Imidazole
1,2-diol
Carboxylic acid salt
Amino acid
Amino acid or derivatives
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Organic salt
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.31 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-6.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	0.78	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	255.46 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.46 m³·mol⁻¹	ChemAxon
Polarizability	43.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006t-5964200000-acdda8931d3ab87181db	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-014i-5770945000-7020e281db779956ae78	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1911500000-804e1e358cbe4d6ed7e9	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-5749eb7dc870f8022bc3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-4900000000-667c1cf3b76819c1d461	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ni-8775900000-afc9a641c5c823212705	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-7911000000-4324a475bbd0937df5fa	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-9500000000-c83f1bc791359b441bc2	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004s-1014900000-4c787830c3ae44315d84	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9101300000-80499d8bdebac1354eaf	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9101000000-28ec44ce5070551e39e5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0001900000-511068c611d91fd947b0	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7a-0920300000-f718578d6064f4a1454d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-1900000000-0f05ca2502039c38724a	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191963	Alpha-aminoadipic semialdehyde dehydrogenase	Unknown	P49419	Homo sapiens
MMDBp0194177	Acyl-CoA synthetase family member 4	Enzyme	Q4L235	Homo sapiens
MMDBp0196643	L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Enzyme	Q9NRN7	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0011008	Aminoadipic acid	L-2-Aminoadipate adenylate	Not Available		VMH	30371894

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	3	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0006941

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024157

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C05560

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477910

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for L-2-Aminoadipate adenylate (MMDBc0047963)

MOL for #<Metabolite:0x00007fdb1aed7798>

3D MOL for #<Metabolite:0x00007fdb1aed7798>

3D SDF for #<Metabolite:0x00007fdb1aed7798>

3D-SDF for #<Metabolite:0x00007fdb1aed7798>

PDB for #<Metabolite:0x00007fdb1aed7798>

3D PDB for #<Metabolite:0x00007fdb1aed7798>

SMILES for #<Metabolite:0x00007fdb1aed7798>

INCHI for #<Metabolite:0x00007fdb1aed7798>

Structure for #<Metabolite:0x00007fdb1aed7798>

3D Structure for #<Metabolite:0x00007fdb1aed7798>