Showing metabocard for AS-I toxin (MMDBc0013718)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:58:27 UTC
Update Date2022-08-31 06:36:39 UTC
Metabolite IDMMDBc0013718
Metabolite Identification
Common NameAS-I toxin
Description2-{[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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f922c66be10>


  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
Download

3D MOL for #<Metabolite:0x00007f922c66be10>

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
Download

3D SDF for #<Metabolite:0x00007f922c66be10>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f922c66be10>

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
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PDB for #<Metabolite:0x00007f922c66be10>

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
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3D PDB for #<Metabolite:0x00007f922c66be10>

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
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SMILES for #<Metabolite:0x00007f922c66be10>

CC(C)C(N=C(O)C(N)CO)C(O)=NCC(O)=NC(CCC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f922c66be10>

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)
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Synonyms
ValueSource
2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioateGenerator
SerylvalylglycylglutamateGenerator
Molecular FormulaC15H26N4O8
Average Mass390.393
Monoisotopic Mass390.175063813
IUPAC Name2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid
Traditional Name2-{[2-({2-[(2-amino-1,3-dihydroxypropylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyethylidene]amino}pentanedioic acid
CAS Registry NumberNot 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 KeyBUADZOJMDKUNMV-UHFFFAOYSA-N