NP-MRD: Showing NP-Card for 58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0233767)

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Record Information

Version

2.0

Created at

2022-09-06 15:29:04 UTC

Updated at

2022-09-06 15:29:04 UTC

NP-MRD ID

NP0233767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Description

58-Carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is found in Kitasatospora mediocidica and Streptomyces hygroscopicus. 58-Carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514292D          

 85 84  0  0  0  0            999 V2000
   -8.6249   28.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394   27.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0539   28.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0539   28.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7684   29.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7684   30.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4828   30.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4828   31.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1973   31.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1973   32.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9118   32.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9118   33.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1973   34.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6262   34.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6262   35.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3407   33.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394   26.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0539   26.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   26.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   26.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6249   25.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3394   25.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   25.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   24.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   23.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   23.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   22.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   21.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   21.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   20.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   20.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   19.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   18.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   18.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   17.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3381   16.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   16.8829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   17.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651   16.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   17.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   16.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   16.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   15.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   15.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   15.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   14.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   13.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   13.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   13.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   12.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   12.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   11.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   11.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   10.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0513    9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3776    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    7.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 11 10  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  4  0  0  0
 23 24  2  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 38 41  1  0  0  0  0
 36 42  1  0  0  0  0
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M  END

     RDKit          3D

184183  0  0  0  0  0  0  0  0999 V2000
    5.9209   -3.1498    5.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342   -3.2996    4.9989 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -3.7763    3.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913   -4.1085    3.3144 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7251   -3.9647    2.9794 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3743   -2.8063    2.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4099   -2.1559    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9827   -0.9695    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633   -0.1979   -0.1053 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9692    0.7786   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   -0.8102   -1.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.7982   -0.9357 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6323   -2.0283   -2.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -1.0717   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009   -1.8186    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.2762    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -3.0096    1.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5575   -3.0066    2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -4.3171    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -4.8914    0.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8225   -4.2279   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9955    1.3804    5.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.3323    5.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191514292D          

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    7.0934    4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9513    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3802    3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0233767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)

> <INCHI_KEY>
OQRILZSNZMAVTK-UHFFFAOYSA-N

> <FORMULA>
C63H99N3O18S

> <MOLECULAR_WEIGHT>
1218.55

> <EXACT_MASS>
1217.664434534

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
141.09154551489752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.8286564249752453

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.559019286179184

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5537539174010488

> <JCHEM_PKA_STRONGEST_BASIC>
12.171940471157933

> <JCHEM_POLAR_SURFACE_AREA>
402.4

> <JCHEM_REFRACTIVITY>
356.42009999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0     -16.100  52.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.434  51.535   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.767  52.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.767  53.845   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.101  54.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.101  56.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.435  56.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.435  58.465   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.768  59.235   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.768  60.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -24.102  61.545   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.102  63.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.768  63.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.436  63.855   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -25.436  65.395   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0     -26.769  63.085   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -17.434  49.995   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -18.767  49.225   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -16.100  49.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.766  49.995   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.100  47.685   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -17.434  46.915   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -14.766  46.915   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.766  45.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.433  44.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -13.433  43.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.099  42.295   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.099  40.755   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.765  39.985   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.765  38.445   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.432  37.675   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.432  36.135   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.098  35.365   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.098  33.825   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.764  33.055   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.764  31.515   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.098  30.745   0.000  0.00  0.00           O+0
HETATM   38  S   UNK     0      -9.432  31.515   0.000  0.00  0.00           S+0
HETATM   39  O   UNK     0      -8.662  32.848   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.202  30.181   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -10.765  32.285   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.430  30.745   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.097  31.515   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.430  29.205   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.764  28.435   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.097  28.435   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.097  26.895   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.430  26.125   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.763  26.125   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.763  24.585   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.097  23.815   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.429  23.815   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.429  22.275   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.096  21.505   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.096  19.965   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.429  19.195   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       1.238  19.195   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.238  17.655   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.096  16.885   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.572  16.885   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.572  15.345   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.238  14.575   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       3.905  14.575   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       3.905  13.035   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.239  12.265   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.239  10.725   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       3.905   9.955   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.573   9.955   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.573   8.415   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.239   7.645   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       7.906   7.645   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      10.574   7.645   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      13.241   7.645   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   82  N   UNK     0      18.576   6.105   0.000  0.00  0.00           N+0
HETATM   83  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      21.243   6.105   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0      19.909   3.795   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    2   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  168    0
END

View in JSmol

Synonyms

Value	Source
58-Carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate	Generator
58-Carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulphooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoate	Generator
58-Carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulphooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid	Generator

Chemical Formula

C₆₃H₉₉N₃O₁₈S

Average Mass

1218.5500 Da

Monoisotopic Mass

1217.66443 Da

IUPAC Name

58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

Traditional Name

58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid

CAS Registry Number

Not Available

SMILES

CC(C=CCCC=CC=CC=C(C)C(O)=O)C(O)C(C)C(O)C=CC=CC=CC=CC=CC=CCC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCNC(N)=N

InChI Identifier

InChI=1S/C63H99N3O18S/c1-45(27-19-15-11-10-12-16-20-28-46(2)62(79)80)61(78)48(4)58(76)36-21-17-13-8-6-5-7-9-14-18-22-37-60(84-85(81,82)83)47(3)59(77)44-57(75)43-54(72)34-25-33-53(71)42-56(74)41-52(70)32-24-31-50(68)39-49(67)29-23-30-51(69)40-55(73)35-26-38-66-63(64)65/h5-10,12-14,16-25,27-29,32,34,36,45,47-58,60-61,67-76,78H,11,15,26,30-31,33,35,37-44H2,1-4H3,(H,79,80)(H4,64,65,66)(H,81,82,83)

InChI Key

OQRILZSNZMAVTK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kitasatospora mediocidica	LOTUS Database	35616633
Streptomyces hygroscopicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Sulfated fatty acid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Beta-hydroxy ketone
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Unsaturated fatty acid
Organic sulfuric acid or derivatives
Guanidine
Ketone
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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	3.27	ALOGPS
logP	2.83	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	12.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	402.4 Å²	ChemAxon
Rotatable Bond Count	47	ChemAxon
Refractivity	356.42 m³·mol⁻¹	ChemAxon
Polarizability	141.09 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

77916011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid (NP0233767)

MOL for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D MOL for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D SDF for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D-SDF for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

PDB for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D PDB for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

SMILES for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

INCHI for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

Structure for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)

3D Structure for NP0233767 (58-carbamimidamido-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-2,12,14,30-tetramethyl-31-oxo-29-(sulfooxy)octapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaenoic acid)