MiMeDB: Showing metabocard for Aspercryptin A1 (MMDBc0028109)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 17:44:56 UTC

Update Date

2022-08-31 06:53:31 UTC

Metabolite ID

MMDBc0028109

Metabolite Identification

Common Name

Aspercryptin A1

Description

Aspercryptin A1 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 Aspercryptin A1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152119442D          

 61 60  0  0  1  0            999 V2000
   -1.0361   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4635   -2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217   -6.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6840   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9798   -5.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7485   -9.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2539   -3.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0067   -4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9421   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -5.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0603   -6.9703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5926   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -9.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -5.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -4.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507   -3.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -5.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162   -7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -6.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -9.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4635   -6.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -6.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -8.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -2.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -4.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -7.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -6.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -6.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690   -8.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980   -2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -5.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -5.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8399   -7.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 24  4  1  1  0  0  0
 24  8  1  0  0  0  0
 25  5  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 27 38  1  1  0  0  0
 39 30  2  0  0  0  0
 26 40  1  1  0  0  0
 40 35  2  0  0  0  0
 28 41  1  1  0  0  0
 41 36  2  0  0  0  0
 29 42  1  6  0  0  0
 42 34  2  0  0  0  0
 31 43  1  6  0  0  0
 43 37  2  0  0  0  0
 32 44  1  1  0  0  0
 44 33  2  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 25 47  1  6  0  0  0
 48 30  1  0  0  0  0
 33 49  1  4  0  0  0
 34 50  1  4  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 37 53  1  4  0  0  0
 24 54  1  1  0  0  0
 25 55  1  6  0  0  0
 26 56  1  1  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END


  Mrv1652305152119442D          

 61 60  0  0  1  0            999 V2000
   -1.0361   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4635   -2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539   -7.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6840   -2.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -6.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -2.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7971   -5.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8776   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7862   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1357   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7217   -6.1602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6840   -6.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9798   -5.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7485   -9.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2539   -3.7298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0067   -4.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9421   -5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -5.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0603   -6.9703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5926   -8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830   -5.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1894   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5281   -9.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035   -5.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099   -4.5399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8507   -3.9998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1249   -5.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2162   -7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -6.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3453   -9.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4635   -6.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4141   -6.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -8.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -2.6496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5389   -6.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8130   -4.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571   -7.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -6.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9044   -6.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -6.1602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690   -8.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0980   -2.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -5.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658   -5.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8399   -7.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 24  4  1  1  0  0  0
 24  8  1  0  0  0  0
 25  5  1  0  0  0  0
 26 19  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 27 38  1  1  0  0  0
 39 30  2  0  0  0  0
 26 40  1  1  0  0  0
 40 35  2  0  0  0  0
 28 41  1  1  0  0  0
 41 36  2  0  0  0  0
 29 42  1  6  0  0  0
 42 34  2  0  0  0  0
 31 43  1  6  0  0  0
 43 37  2  0  0  0  0
 32 44  1  1  0  0  0
 44 33  2  0  0  0  0
 45 22  1  0  0  0  0
 46 23  1  0  0  0  0
 25 47  1  6  0  0  0
 48 30  1  0  0  0  0
 33 49  1  4  0  0  0
 34 50  1  4  0  0  0
 35 51  1  4  0  0  0
 36 52  1  4  0  0  0
 37 53  1  4  0  0  0
 24 54  1  1  0  0  0
 25 55  1  6  0  0  0
 26 56  1  1  0  0  0
 27 57  1  1  0  0  0
 28 58  1  1  0  0  0
 29 59  1  6  0  0  0
 31 60  1  6  0  0  0
 32 61  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0028109

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]([H])(N)CO)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCCCCC)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CO)CCCCCCCCCC)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C37H71N7O9/c1-6-9-11-13-14-15-16-17-19-26(22-45)40-35(51)29(21-30(39)48)42-34(50)28(20-18-12-10-7-2)41-36(52)31(24(4)8-3)43-37(53)32(25(5)47)44-33(49)27(38)23-46/h24-29,31-32,45-47H,6-23,38H2,1-5H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t24-,25+,26-,27+,28-,29-,31-,32+/m0/s1

> <INCHI_KEY>
YRNBBOHXJYWGRE-QPODZSHESA-N

> <FORMULA>
C37H71N7O9

> <MOLECULAR_WEIGHT>
758.015

> <EXACT_MASS>
757.531326894

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
84.57861374581807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
0.7313374183163976

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
2.795095909759932

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9963068782423834

> <JCHEM_PKA_STRONGEST_BASIC>
12.783233125488026

> <JCHEM_POLAR_SURFACE_AREA>
293.73999999999995

> <JCHEM_REFRACTIVITY>
213.8824000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -1.934 -13.011   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.132  -5.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.274 -14.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.151 -10.629   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.386 -10.491   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770 -12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.677  -4.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.438 -13.011   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.685 -12.507   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.513  -5.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.849 -11.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.057  -5.450   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.304 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.469 -10.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.924 -11.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.088 -10.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.543 -10.995   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.893  -6.458   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.707  -9.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.438  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.401  -9.483   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.453 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.766 -18.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.147 -11.499   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.677 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.162 -10.491   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.931 -17.044   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.274  -6.962   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.946  -8.979   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.692 -10.995   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.311 -10.491   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.513 -13.011   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.640 -15.532   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.819  -6.458   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.782  -9.987   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.020  -8.979   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.057 -12.507   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.386 -17.548   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      15.528 -12.003   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      12.326  -9.483   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      17.565  -8.475   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      14.655  -7.466   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      20.766 -10.995   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      22.804 -14.524   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0      10.289 -13.011   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      19.311 -17.548   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      25.132 -12.507   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.573 -12.258   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      20.184 -15.028   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.528  -4.946   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.073 -11.499   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.184  -7.970   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.893 -13.515   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      19.602 -12.003   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      22.222 -11.499   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.998 -11.499   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      20.475 -16.540   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.983  -5.450   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      15.237 -10.491   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      17.856  -9.987   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      23.968 -13.515   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6    1    9                                                       
CONECT    7    2   10                                                       
CONECT    8    3   24                                                       
CONECT    9    6   11                                                       
CONECT   10    7   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   18                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   19                                                       
CONECT   18   12   20                                                       
CONECT   19   17   26                                                       
CONECT   20   18   28                                                       
CONECT   21   29   30                                                       
CONECT   22   26   45                                                       
CONECT   23   27   46                                                       
CONECT   24    4    8   31   54                                             
CONECT   25    5   32   47   55                                             
CONECT   26   19   22   40   56                                             
CONECT   27   23   33   38   57                                             
CONECT   28   20   34   41   58                                             
CONECT   29   21   35   42   59                                             
CONECT   30   21   39   48                                                  
CONECT   31   24   36   43   60                                             
CONECT   32   25   37   44   61                                             
CONECT   33   27   44   49                                                  
CONECT   34   28   42   50                                                  
CONECT   35   29   40   51                                                  
CONECT   36   31   41   52                                                  
CONECT   37   32   43   53                                                  
CONECT   38   27                                                            
CONECT   39   30                                                            
CONECT   40   26   35                                                       
CONECT   41   28   36                                                       
CONECT   42   29   34                                                       
CONECT   43   31   37                                                       
CONECT   44   32   33                                                       
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   25                                                            
CONECT   48   30                                                            
CONECT   49   33                                                            
CONECT   50   34                                                            
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   37                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₇₁N₇O₉

Average Mass

758.015

Monoisotopic Mass

757.531326894

IUPAC Name

(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2R,3R)-2-{[(2R)-2-amino-1,3-dihydroxypropylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyoctylidene]amino}-N-[(2S)-1-hydroxydodecan-2-yl]butanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)[C@@]([H])(N=C(O)[C@]([H])(N)CO)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(CCCCCC)C(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@]([H])(CO)CCCCCCCCCC)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C37H71N7O9/c1-6-9-11-13-14-15-16-17-19-26(22-45)40-35(51)29(21-30(39)48)42-34(50)28(20-18-12-10-7-2)41-36(52)31(24(4)8-3)43-37(53)32(25(5)47)44-33(49)27(38)23-46/h24-29,31-32,45-47H,6-23,38H2,1-5H3,(H2,39,48)(H,40,51)(H,41,52)(H,42,50)(H,43,53)(H,44,49)/t24-,25+,26-,27+,28-,29-,31-,32+/m0/s1

InChI Key

YRNBBOHXJYWGRE-QPODZSHESA-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
Isoleucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
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	0.016 g/L	ALOGPS
logP	2.84	ALOGPS
logP	0.73	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1	ChemAxon
pKa (Strongest Basic)	12.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.74 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	213.88 m³·mol⁻¹	ChemAxon
Polarizability	84.58 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_1_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	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	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684519

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 Aspercryptin A1 (MMDBc0028109)

MOL for #<Metabolite:0x00007f46e443fcb0>

3D MOL for #<Metabolite:0x00007f46e443fcb0>

3D SDF for #<Metabolite:0x00007f46e443fcb0>

3D-SDF for #<Metabolite:0x00007f46e443fcb0>

PDB for #<Metabolite:0x00007f46e443fcb0>

3D PDB for #<Metabolite:0x00007f46e443fcb0>

SMILES for #<Metabolite:0x00007f46e443fcb0>

INCHI for #<Metabolite:0x00007f46e443fcb0>

Structure for #<Metabolite:0x00007f46e443fcb0>

3D Structure for #<Metabolite:0x00007f46e443fcb0>