NP-MRD: Showing NP-Card for [(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid (NP0194779)

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Record Information

Version

2.0

Created at

2022-09-04 12:30:54 UTC

Updated at

2022-09-04 12:30:54 UTC

NP-MRD ID

NP0194779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid

Description

CHEMBL221441 belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. [(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid is found in Kitasatospora mediocidica. Based on a literature review very few articles have been published on CHEMBL221441.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214302D          

 83 82  0  0  0  0            999 V2000
  -15.5782   34.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7203   30.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

182181  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042214302D          

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   -4.8612   16.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756   15.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2901   16.1684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776   16.8829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026   15.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046   16.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   15.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   16.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   14.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612   14.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   14.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   13.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   13.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   13.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   12.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   12.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   12.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033   11.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   10.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    9.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    8.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    8.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    8.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    7.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    7.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  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  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  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  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0194779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\C)=C\C=C\C=C\CC\C=C\C(C)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)\C=C\CC(O)CC(O)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/C63H99NO18S/c1-46(28-20-16-12-11-13-17-21-29-47(2)63(77)81-5)62(76)49(4)59(74)37-22-18-14-9-7-6-8-10-15-19-23-38-61(82-83(78,79)80)48(3)60(75)45-58(73)44-55(70)35-26-34-54(69)43-57(72)42-53(68)33-25-32-51(66)40-50(65)30-24-31-52(67)41-56(71)36-27-39-64/h6-11,13-15,17-26,28-30,33,35,37,46,48-59,61-62,65-74,76H,12,16,27,31-32,34,36,38-45,64H2,1-5H3,(H,78,79,80)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,28-20+,30-24+,33-25+,35-26+,37-22+,47-29+

> <INCHI_KEY>
HUOIIZNMKHLPEN-CREACGIXSA-N

> <FORMULA>
C63H99NO18S

> <MOLECULAR_WEIGHT>
1190.53

> <EXACT_MASS>
1189.658286526

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
139.25557695703253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxy}sulfonic acid

> <JCHEM_LOGP>
2.9260389447483455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.939226905145496

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.471582247363889

> <JCHEM_PKA_STRONGEST_BASIC>
9.90260603231918

> <JCHEM_POLAR_SURFACE_AREA>
355.52

> <JCHEM_REFRACTIVITY>
340.4745999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
47

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2E,4E,6E,10E,16E,18E,20E,22E,24E,26E,36E,44E,50E)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -29.079  64.831   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -27.746  64.061   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -27.746  62.521   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -29.079  61.751   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -26.412  61.751   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -25.078  62.521   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -26.412  60.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -25.078  59.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -25.078  57.901   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -23.745  57.131   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.745  55.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.411  54.821   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.411  53.281   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.077  52.511   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.077  50.971   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.744  50.201   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -18.410  50.971   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -19.744  48.661   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -21.077  47.891   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -18.410  47.891   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.076  48.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.410  46.351   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -19.744  45.581   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -17.076  45.581   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -17.076  44.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.743  43.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -15.743  41.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.409  40.961   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -14.409  39.421   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.075  38.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.075  37.111   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.742  36.341   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.742  34.801   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.408  34.031   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.408  32.491   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.074  31.721   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.074  30.181   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.408  29.411   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0     -11.742  30.181   0.000  0.00  0.00           S+0
HETATM   40  O   UNK     0     -10.972  31.515   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.512  28.847   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.075  30.951   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.740  29.411   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.407  30.181   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.740  27.871   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.074  27.101   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.407  27.101   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.407  25.561   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.740  24.791   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.073  24.791   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.073  23.251   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.407  22.481   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.739  22.481   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.739  20.941   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.406  20.171   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.406  18.631   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.739  17.861   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.072  17.861   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.072  16.321   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.406  15.551   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.262  15.551   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.262  14.011   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -1.072  13.241   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       1.595  13.241   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.595  11.701   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.929  10.931   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.929   9.391   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       1.595   8.621   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.263   8.621   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.263   7.081   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       2.929   6.311   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       5.596   6.311   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   37   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₉₉NO₁₈S

Average Mass

1190.5300 Da

Monoisotopic Mass

1189.65829 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C(\C)=C\C=C\C=C\CC\C=C\C(C)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\C=C\CC(OS(O)(=O)=O)C(C)C(=O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)\C=C\CC(O)CC(O)CCCN

InChI Identifier

InChI=1S/C63H99NO18S/c1-46(28-20-16-12-11-13-17-21-29-47(2)63(77)81-5)62(76)49(4)59(74)37-22-18-14-9-7-6-8-10-15-19-23-38-61(82-83(78,79)80)48(3)60(75)45-58(73)44-55(70)35-26-34-54(69)43-57(72)42-53(68)33-25-32-51(66)40-50(65)30-24-31-52(67)41-56(71)36-27-39-64/h6-11,13-15,17-26,28-30,33,35,37,46,48-59,61-62,65-74,76H,12,16,27,31-32,34,36,38-45,64H2,1-5H3,(H,78,79,80)/b8-6+,9-7+,13-11+,15-10+,18-14+,21-17+,23-19+,28-20+,30-24+,33-25+,35-26+,37-22+,47-29+

InChI Key

HUOIIZNMKHLPEN-CREACGIXSA-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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy ketone
Sulfuric acid monoester
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Organic sulfuric acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Polyol
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Primary amine
Alcohol
Hydrocarbon derivative
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

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

17267187

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid (NP0194779)

MOL for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

3D MOL for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

3D SDF for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

3D-SDF for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

PDB for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

3D PDB for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

SMILES for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

INCHI for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

Structure for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)

3D Structure for NP0194779 ([(2e,4e,6e,10e,16e,18e,20e,22e,24e,26e,36e,44e,50e)-58-amino-13,15,33,35,39,41,43,47,49,53,55-undecahydroxy-1-methoxy-2,12,14,30-tetramethyl-1,31-dioxooctapentaconta-2,4,6,10,16,18,20,22,24,26,36,44,50-tridecaen-29-yl]oxysulfonic acid)