MiMeDB: Showing metabocard for AS-I toxin (MMDBc0013718)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:58:27 UTC

Update Date

2022-08-31 06:36:39 UTC

Metabolite ID

MMDBc0013718

Metabolite Identification

Common Name

AS-I toxin

Description

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid.

Structure

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


  Mrv1533007131513262D          

 27 26  0  0  0  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  4  0  0  0
 17 14  2  0  0  0  0
 18  9  1  4  0  0  0
 18 10  2  0  0  0  0
 19 12  1  4  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
M  END

HMDB0302163
     RDKit          3D
Serylvalylglycylglutamic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -3.8125   -2.6417    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -2.2041    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.0532   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.7358   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.1122    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.9630    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.7388    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.2911   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    0.9592    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    2.8261   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883    3.1568   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.4179   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.9898   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.3632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.6256   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3069   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.6786   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    0.1681    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -0.6293    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.3145    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    1.2545    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.1776    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.1282    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    1.9729    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -1.3922   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -2.1499   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.2959   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -2.0210    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.6900   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -3.6828    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.3634    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.6185   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -3.0978   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -4.1200   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.6257   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.6377    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.8872   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.8033    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.2878   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    3.0752   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    3.2800    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    4.1208   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4414   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.6546   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.6376   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.3491    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -1.3021    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -0.2451    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.9035    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    1.7919   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.6026   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.4918   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -1.1736   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
M  END


  Mrv1533007131513262D          

 27 26  0  0  0  0            999 V2000
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  4  0  0  0
 17 14  2  0  0  0  0
 18  9  1  4  0  0  0
 18 10  2  0  0  0  0
 19 12  1  4  0  0  0
 19 13  2  0  0  0  0
 20  6  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 23 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013718

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)

> <INCHI_KEY>
BUADZOJMDKUNMV-UHFFFAOYSA-N

> <FORMULA>
C15H26N4O8

> <MOLECULAR_WEIGHT>
390.393

> <EXACT_MASS>
390.175063813

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5908792089894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-3.467452170420719

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.265027522619317

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.778231538445251

> <JCHEM_PKA_STRONGEST_BASIC>
9.010723610353699

> <JCHEM_POLAR_SURFACE_AREA>
218.61999999999995

> <JCHEM_REFRACTIVITY>
90.7904

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302163
     RDKit          3D
Serylvalylglycylglutamic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -3.8125   -2.6417    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -2.2041    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.0532   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.7358   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.1122    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.9630    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.7388    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.2911   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    0.9592    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    2.8261   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883    3.1568   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.4179   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.9898   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.3632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.6256   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3069   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.6786   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    0.1681    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -0.6293    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.3145    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    1.2545    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.1776    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.1282    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    1.9729    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -1.3922   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -2.1499   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.2959   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -2.0210    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.6900   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -3.6828    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.3634    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.6185   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -3.0978   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -4.1200   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.6257   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.6377    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.8872   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.8033    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.2878   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    3.0752   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    3.2800    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    4.1208   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4414   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.6546   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.6376   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.3491    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -1.3021    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -0.2451    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.9035    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    1.7919   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.6026   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.4918   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -1.1736   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.860   2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.090   4.001   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      15.400   2.667   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      10.780   8.002   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       6.930   6.668   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      13.860   5.335   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      13.860  -0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.240   5.335   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.550   4.001   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.780   5.335   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.470   4.001   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    9                                                       
CONECT    4    3   11                                                       
CONECT    5   10   17                                                       
CONECT    6    8   20                                                       
CONECT    7    1    2   12                                                  
CONECT    8    6   13   16                                                  
CONECT    9    3   15   18                                                  
CONECT   10    5   18   21                                                  
CONECT   11    4   22   23                                                  
CONECT   12    7   14   19                                                  
CONECT   13    8   19   24                                                  
CONECT   14   12   17   25                                                  
CONECT   15    9   26   27                                                  
CONECT   16    8                                                            
CONECT   17    5   14                                                       
CONECT   18    9   10                                                       
CONECT   19   12   13                                                       
CONECT   20    6                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   11                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0302163
HETATM    1  C1  UNL     1      -3.812  -2.642   0.731  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.436  -2.204   0.271  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.998  -3.053  -0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.430  -0.736  -0.108  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.797   0.112   0.967  1.00  0.00           N  
HETATM    6  C5  UNL     1      -3.727   0.963   0.976  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.965   1.739   2.147  1.00  0.00           O  
HETATM    8  C6  UNL     1      -4.666   1.291  -0.125  1.00  0.00           C  
HETATM    9  N2  UNL     1      -6.012   0.959   0.339  1.00  0.00           N  
HETATM   10  C7  UNL     1      -4.608   2.826  -0.249  1.00  0.00           C  
HETATM   11  O2  UNL     1      -5.588   3.157  -1.173  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.109  -0.418  -0.689  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.769  -0.990  -1.901  1.00  0.00           O  
HETATM   14  N3  UNL     1      -0.248   0.363  -0.135  1.00  0.00           N  
HETATM   15  C9  UNL     1       1.031   0.626  -0.770  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.083  -0.307  -0.319  1.00  0.00           C  
HETATM   17  O4  UNL     1       1.975  -1.679  -0.460  1.00  0.00           O  
HETATM   18  N4  UNL     1       3.145   0.168   0.227  1.00  0.00           N  
HETATM   19  C11 UNL     1       4.246  -0.629   0.711  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.299   0.314   1.302  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.758   1.255   0.198  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.774   2.178   0.736  1.00  0.00           C  
HETATM   23  O5  UNL     1       6.425   3.128   1.454  1.00  0.00           O  
HETATM   24  O6  UNL     1       8.102   1.973   0.433  1.00  0.00           O  
HETATM   25  C15 UNL     1       4.888  -1.392  -0.388  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.857  -2.150  -0.159  1.00  0.00           O  
HETATM   27  O8  UNL     1       4.442  -1.296  -1.709  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.099  -2.021   1.582  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.541  -2.690  -0.077  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.686  -3.683   1.130  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.748  -2.363   1.111  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.405  -2.619  -1.815  1.00  0.00           H  
HETATM   33  H6  UNL     1      -0.901  -3.098  -0.982  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.366  -4.120  -0.753  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.163  -0.626  -0.935  1.00  0.00           H  
HETATM   36  H9  UNL     1      -4.898   1.638   2.522  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.422   0.887  -1.099  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.617   1.803   0.446  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.494   0.288  -0.309  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.587   3.075  -0.539  1.00  0.00           H  
HETATM   41  H14 UNL     1      -4.884   3.280   0.748  1.00  0.00           H  
HETATM   42  H15 UNL     1      -5.770   4.121  -1.074  1.00  0.00           H  
HETATM   43  H16 UNL     1      -0.635  -0.441  -2.744  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.325   1.655  -0.493  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.931   0.638  -1.884  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.407  -2.349   0.146  1.00  0.00           H  
HETATM   47  H20 UNL     1       3.856  -1.302   1.488  1.00  0.00           H  
HETATM   48  H21 UNL     1       6.183  -0.245   1.662  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.901   0.904   2.136  1.00  0.00           H  
HETATM   50  H23 UNL     1       4.874   1.792  -0.212  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.213   0.603  -0.586  1.00  0.00           H  
HETATM   52  H25 UNL     1       8.496   2.492  -0.342  1.00  0.00           H  
HETATM   53  H26 UNL     1       5.170  -1.174  -2.401  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32   33   34
CONECT    4    5   12   35
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   36
CONECT    8    9   10   37
CONECT    9   38   39
CONECT   10   11   40   41
CONECT   11   42
CONECT   12   13   14   14
CONECT   13   43
CONECT   14   15
CONECT   15   16   44   45
CONECT   16   17   18   18
CONECT   17   46
CONECT   18   19
CONECT   19   20   25   47
CONECT   20   21   48   49
CONECT   21   22   50   51
CONECT   22   23   23   24
CONECT   24   52
CONECT   25   26   26   27
CONECT   27   53
END

HMDB0302163
     RDKit          3D
Serylvalylglycylglutamic acid
 53 52  0  0  0  0  0  0  0  0999 V2000
   -3.8125   -2.6417    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -2.2041    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -3.0532   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -0.7358   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972    0.1122    0.9669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.9630    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    1.7388    2.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.2911   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0118    0.9592    0.3388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    2.8261   -0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5883    3.1568   -1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091   -0.4179   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.9898   -1.9013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2476    0.3632   -0.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.6256   -0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -0.3069   -0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755   -1.6786   -0.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    0.1681    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455   -0.6293    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    0.3145    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7584    1.2545    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739    2.1776    0.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    3.1282    1.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    1.9729    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882   -1.3922   -0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -2.1499   -0.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.2959   -1.7094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -2.0210    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405   -2.6900   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6861   -3.6828    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.3634    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4047   -2.6185   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012   -3.0978   -0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -4.1200   -0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632   -0.6257   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.6377    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.8872   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6174    1.8033    0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4938    0.2878   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866    3.0752   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841    3.2800    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7701    4.1208   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.4414   -2.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    1.6546   -0.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    0.6376   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4068   -2.3491    0.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8564   -1.3021    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1834   -0.2451    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013    0.9035    2.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    1.7919   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2133    0.6026   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.4918   -0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704   -1.1736   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  4 12  1  0
 12 13  1  0
 12 14  2  3
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  3
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 17 46  1  0
 19 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 24 52  1  0
 27 53  1  0
M  END

Synonyms

Value	Source
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioate	Generator
Serylvalylglycylglutamate	Generator

Molecular Formula

C₁₅H₂₆N₄O₈

Average Mass

390.393

Monoisotopic Mass

390.175063813

IUPAC Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

Traditional Name

2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C15H26N4O8/c1-7(2)12(19-13(24)8(16)6-20)14(25)17-5-10(21)18-9(15(26)27)3-4-11(22)23/h7-9,12,20H,3-6,16H2,1-2H3,(H,17,25)(H,18,21)(H,19,24)(H,22,23)(H,26,27)

InChI Key

BUADZOJMDKUNMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamic acid or derivatives
Valine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Hydroxy fatty acid
Branched fatty acid
N-acyl-amine
Fatty acyl
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Carboxylic acid
Alcohol
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-3.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.78	ChemAxon
pKa (Strongest Basic)	9.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	218.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	38.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ir0-4459000000-b05cfe903908597cffce	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-114i-6941000000-997908357eb4c41f2d15	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0nta-8910000000-8e058cf8bf8175810679	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-0219000000-08351bb747262042d32f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01xw-3539000000-4859a5cc9fd083fa30eb	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-9500000000-a25695a46ec7a241ad6e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0019000000-5ec773560b6187e75c39	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0910000000-5dd303ddb7d68d16e229	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bt9-4900000000-e5a4d21be86ee7d40831	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0339000000-3d015ec4c744299c85ca	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052p-3915000000-88df27f34e5ebbd6b986	2021-10-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-054y-9500000000-afdca52c9d7eb00619f7	2021-10-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human supragingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0302163

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003260

KNApSAcK ID

Not Available

Chemspider ID

16703451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18744842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for AS-I toxin (MMDBc0013718)

MOL for #<Metabolite:0x00007fecc78b49d8>

3D MOL for #<Metabolite:0x00007fecc78b49d8>

3D SDF for #<Metabolite:0x00007fecc78b49d8>

3D-SDF for #<Metabolite:0x00007fecc78b49d8>

PDB for #<Metabolite:0x00007fecc78b49d8>

3D PDB for #<Metabolite:0x00007fecc78b49d8>

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Structure for #<Metabolite:0x00007fecc78b49d8>

3D Structure for #<Metabolite:0x00007fecc78b49d8>