NP-MRD: Showing NP-Card for Lipostrigaibol A (NP0333516)

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Record Information

Version

2.0

Created at

2024-06-26 08:45:38 UTC

Updated at

2024-11-01 00:35:28 UTC

NP-MRD ID

NP0333516

Natural Product DOI

https://doi.org/10.57994/2972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lipostrigaibol A

Description

Lipostrigaibol A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Lipostrigaibol A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102311202D          

 52 51  0  0  1  0            999 V2000
   -0.1789   -9.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -9.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -9.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196  -10.2317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0823   -9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361  -10.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987  -10.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6077   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525  -10.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152  -10.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689  -10.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -11.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721  -10.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226  -11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6391  -11.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5301  -12.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018  -11.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0555  -11.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182  -11.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9271  -10.5462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6898  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2734  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3824   -9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4719  -11.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2346  -11.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8883  -12.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7794  -12.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4331  -13.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6510  -11.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3048  -12.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -11.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1958  -13.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3630  -12.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137  -12.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435  -11.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -9.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107  -11.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942  -10.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -8.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 45  2  0  0  0  0
 29 46  2  0  0  0  0
 25 47  2  0  0  0  0
 20 48  2  0  0  0  0
 14 49  2  0  0  0  0
 13 50  1  6  0  0  0
 11 51  2  0  0  0  0
  8 52  2  0  0  0  0
M  END


  Mrv2104 03102311202D          

 52 51  0  0  1  0            999 V2000
   -0.1789   -9.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539   -9.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -9.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -9.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -9.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -9.8543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2495   -9.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9032  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -9.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3196  -10.2317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0823   -9.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361  -10.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987  -10.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6077   -9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540   -8.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3704   -8.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1525  -10.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152  -10.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689  -10.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -11.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0721  -10.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2226  -11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853  -10.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6391  -11.4898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5301  -12.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4018  -11.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0555  -11.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8182  -11.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9271  -10.5462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6898  -10.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2734  -10.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3824   -9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4719  -11.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2346  -11.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8883  -12.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7794  -12.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4331  -13.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6510  -11.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3048  -12.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0675  -11.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1958  -13.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3630  -12.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5107  -10.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1137  -12.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435  -11.4269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -9.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2107  -11.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942  -10.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9420   -8.5333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 45  2  0  0  0  0
 29 46  2  0  0  0  0
 25 47  2  0  0  0  0
 20 48  2  0  0  0  0
 14 49  2  0  0  0  0
 13 50  1  6  0  0  0
 11 51  2  0  0  0  0
  8 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H69N7O8/c1-12-14-15-16-17-18-28(46)38-20-29(47)39-25(8)32(48)42-30(23(5)6)35(51)44-37(10,11)36(52)40-26(9)33(49)43-31(24(7)13-2)34(50)41-27(21-45)19-22(3)4/h22-27,30-31,45H,12-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,52)(H,41,50)(H,42,48)(H,43,49)(H,44,51)/t24-,25-,26-,27-,30-,31-/m0/s1

> <INCHI_KEY>
DGWXDTGNONQMJU-AXOMYGEFSA-N

> <FORMULA>
C37H69N7O8

> <MOLECULAR_WEIGHT>
740.0

> <EXACT_MASS>
739.52076221

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.33895212003273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_LOGP>
1.9617968459999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202618201986894

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.736085397142588

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7537859442336075

> <JCHEM_POLAR_SURFACE_AREA>
223.92999999999995

> <JCHEM_REFRACTIVITY>
197.97520000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0      -0.334 -16.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.090 -16.398   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310 -17.338   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.734 -16.751   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.954 -17.690   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.378 -17.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.598 -18.042   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.022 -17.455   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      10.242 -18.395   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.666 -17.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.886 -18.747   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      14.310 -18.160   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      15.530 -19.099   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.954 -18.512   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      18.174 -19.451   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      19.598 -18.864   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.801 -17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.581 -16.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.225 -16.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.818 -19.804   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      22.242 -19.217   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      23.462 -20.156   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.523 -21.376   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.401 -18.936   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.682 -21.095   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      26.106 -20.508   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      27.326 -21.448   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.123 -22.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.750 -20.861   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      29.970 -21.800   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      31.394 -21.213   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.597 -19.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.021 -19.099   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.377 -18.747   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.580 -17.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.614 -22.152   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      34.038 -21.565   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      35.258 -22.504   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.055 -24.031   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      36.275 -24.970   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      36.682 -21.917   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      37.902 -22.857   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.326 -22.270   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.699 -24.383   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      32.411 -23.679   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      28.953 -19.334   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.479 -22.622   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      20.615 -21.330   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.157 -16.986   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.327 -20.626   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.683 -20.273   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.225 -15.929   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   51                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   50                                                  
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36                                                            
CONECT   46   29                                                            
CONECT   47   25                                                            
CONECT   48   20                                                            
CONECT   49   14                                                            
CONECT   50   13                                                            
CONECT   51   11                                                            
CONECT   52    8                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₉N₇O₈

Average Mass

740.0000 Da

Monoisotopic Mass

739.52076 Da

IUPAC Name

N-({[(1S)-1-{[(1S)-1-[(1-{[(1S)-1-{[(1S,2S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylethyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CO)CC(C)C

InChI Identifier

InChI=1S/C37H69N7O8/c1-12-14-15-16-17-18-28(46)38-20-29(47)39-25(8)32(48)42-30(23(5)6)35(51)44-37(10,11)36(52)40-26(9)33(49)43-31(24(7)13-2)34(50)41-27(21-45)19-22(3)4/h22-27,30-31,45H,12-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,52)(H,41,50)(H,42,48)(H,43,49)(H,44,51)/t24-,25-,26-,27-,30-,31-/m0/s1

InChI Key

DGWXDTGNONQMJU-AXOMYGEFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 126 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 126 MHz, C5D5N, experimental)	asdddbs@snu.ac.kr	seoul national university	Park Yun Seo	2024-06-26	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
strigosum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Isoleucine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
N-acyl-amine
Fatty amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.96	ChemAxon
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	223.93 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	197.98 m³·mol⁻¹	ChemAxon
Polarizability	83.34 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Lipostrigaibol A (NP0333516)

MOL for NP0333516 (Lipostrigaibol A)

3D MOL for NP0333516 (Lipostrigaibol A)

3D SDF for NP0333516 (Lipostrigaibol A)

3D-SDF for NP0333516 (Lipostrigaibol A)

PDB for NP0333516 (Lipostrigaibol A)

3D PDB for NP0333516 (Lipostrigaibol A)

SMILES for NP0333516 (Lipostrigaibol A)

INCHI for NP0333516 (Lipostrigaibol A)

Structure for NP0333516 (Lipostrigaibol A)

3D Structure for NP0333516 (Lipostrigaibol A)