NP-MRD: Showing NP-Card for maritiamide B (NP0332120)

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Record Information

Version

2.0

Created at

2023-11-16 04:00:52 UTC

Updated at

2024-09-03 04:18:05 UTC

NP-MRD ID

NP0332120

Natural Product DOI

https://doi.org/10.57994/1277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maritiamide B

Description

Maritiamide B 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. maritiamide B was first documented in 2024 (PMID: 38573876). Based on a literature review very few articles have been published on maritiamide B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11162304002D          

 56 58  0  0  1  0            999 V2000
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  1  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  1  0  0  0
 34 41  2  0  0  0  0
 27 42  2  0  0  0  0
 20 43  2  0  0  0  0
 10 44  2  0  0  0  0
 45  2  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END


  Mrv2104 11162304002D          

 56 58  0  0  1  0            999 V2000
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1447   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  1  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  1  0  0  0
 34 41  2  0  0  0  0
 27 42  2  0  0  0  0
 20 43  2  0  0  0  0
 10 44  2  0  0  0  0
 45  2  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 45 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C42H63N7O7/c1-7-26(5)35-41(55)46-32(22-25(3)4)39(53)48-36(27(6)8-2)42(56)47-33(24-29-17-19-30(50)20-18-29)38(52)44-31(16-12-13-21-43)37(51)45-34(40(54)49-35)23-28-14-10-9-11-15-28/h9-11,14-15,17-20,25-27,31-36,50H,7-8,12-13,16,21-24,43H2,1-6H3,(H,44,52)(H,45,51)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t26-,27+,31-,32-,33+,34+,35-,36+/m1/s1

> <INCHI_KEY>
VCTZAHIQSDYGSY-HWWBSSTOSA-N

> <FORMULA>
C42H63N7O7

> <MOLECULAR_WEIGHT>
778.008

> <EXACT_MASS>
777.478897397

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.0900427662466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,12R,15R,18S)-3-(4-aminobutyl)-18-benzyl-15-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_LOGP>
2.6355201427929185

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.098984287270559

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.37794575226309

> <JCHEM_PKA_STRONGEST_BASIC>
10.65644227368447

> <JCHEM_POLAR_SURFACE_AREA>
220.84999999999997

> <JCHEM_REFRACTIVITY>
213.1823000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,12R,15R,18S)-3-(4-aminobutyl)-18-benzyl-15-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-NOV-23         0                                  
HETATM    1  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -6.668   0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -6.668   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -9.336   5.390   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0     -12.003   3.850   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0     -12.003   0.770   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.670   0.770   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002   7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -9.336  -0.770   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23                                                            
CONECT   27   22   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37                                                            
CONECT   41   34                                                            
CONECT   42   27                                                            
CONECT   43   20                                                            
CONECT   44   10                                                            
CONECT   45    2   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   36   48                                                  
CONECT   48   47                                                            
CONECT   49   45   50                                                       
CONECT   50   49   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₃N₇O₇

Average Mass

778.0080 Da

Monoisotopic Mass

777.47890 Da

IUPAC Name

(3R,6S,9S,12R,15R,18S)-3-(4-aminobutyl)-18-benzyl-15-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3R,6S,9S,12R,15R,18S)-3-(4-aminobutyl)-18-benzyl-15-[(2R)-butan-2-yl]-9-[(2S)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-1,4,7,10,13,16-hexaazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O)[C@H](C)CC

InChI Identifier

InChI=1S/C42H63N7O7/c1-7-26(5)35-41(55)46-32(22-25(3)4)39(53)48-36(27(6)8-2)42(56)47-33(24-29-17-19-30(50)20-18-29)38(52)44-31(16-12-13-21-43)37(51)45-34(40(54)49-35)23-28-14-10-9-11-15-28/h9-11,14-15,17-20,25-27,31-36,50H,7-8,12-13,16,21-24,43H2,1-6H3,(H,44,52)(H,45,51)(H,46,55)(H,47,56)(H,48,53)(H,49,54)/t26-,27+,31-,32-,33+,34+,35-,36+/m1/s1

InChI Key

VCTZAHIQSDYGSY-HWWBSSTOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2024-05-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, CD3OD, experimental)	jaeyoun1024@yonsei.ac.kr	Yonsei university	Jaeyoun Lee	2023-11-16	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
maritima		Not Available

Chemical Taxonomy

Description

This compound 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
Cyclic alpha peptide
Leucine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.64	ChemAxon
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	10.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	220.85 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	213.18 m³·mol⁻¹	ChemAxon
Polarizability	85.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

Lee J, Um S, Kim EH, Kim SH: Genomic and Metabolomic Analyses of Nocardiopsis maritima YSL2 as the Mycorrhizosphere Bacterium of Suaeda maritima (L.) Dumort. J Nat Prod. 2024 Apr 26;87(4):733-742. doi: 10.1021/acs.jnatprod.3c00843. Epub 2024 Apr 4. [PubMed:38573876 ]

Showing NP-Card for maritiamide B (NP0332120)

MOL for NP0332120 (maritiamide B)

3D MOL for NP0332120 (maritiamide B)

3D SDF for NP0332120 (maritiamide B)

3D-SDF for NP0332120 (maritiamide B)

PDB for NP0332120 (maritiamide B)

3D PDB for NP0332120 (maritiamide B)

SMILES for NP0332120 (maritiamide B)

INCHI for NP0332120 (maritiamide B)

Structure for NP0332120 (maritiamide B)

3D Structure for NP0332120 (maritiamide B)