NP-MRD: Showing NP-Card for 3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid (NP0272114)

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Record Information

Version

2.0

Created at

2022-09-08 18:37:27 UTC

Updated at

2022-09-08 18:37:27 UTC

NP-MRD ID

NP0272114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

Description

Copiamycin belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid is found in Streptomyces hygroscopicus and Streptomyces werraensis. 3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid was first documented in 2010 (PMID: 20139596). Based on a literature review very few articles have been published on Copiamycin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220372D          

 74 75  0  0  0  0            999 V2000
  -10.5532   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8388   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1243   -1.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4098   -0.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6954   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2664   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5519   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1230   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6941   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5506    4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0357    5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6408    6.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1272    5.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9990    2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5814   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    3.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 46 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 43 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END

     RDKit          3D

169170  0  0  0  0  0  0  0  0999 V2000
   13.8895    0.9148    2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3194   -0.0176    2.1589 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539   -0.6978    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172   -1.9710    1.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4461   -3.1237    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6413   -0.1305   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7295   -0.6592   -1.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2877   -0.4479   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    1.0016   -0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4523    1.0509   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3612    1.8428    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6312    1.6574    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    2.5317    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516    3.5549    1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1359   -0.2678   -2.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2909   -3.1260   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082220372D          

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    4.4019   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734   -2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814   -2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -2.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3044    1.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6400    2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4605    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    3.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 48 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 46 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 43 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)\C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C=C/C1C)OC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H95N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,17-18,20-21,31-47,51-52,58-65,70-71H,11-16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17-,21-18-

> <INCHI_KEY>
DTXXAWMAXGFPJR-NJEQGCGJSA-N

> <FORMULA>
C54H95N3O17

> <MOLECULAR_WEIGHT>
1058.358

> <EXACT_MASS>
1057.666148611

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
113.479484042393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(10Z,16Z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
1.1335158585818397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.93558530676175

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1995250735759795

> <JCHEM_PKA_STRONGEST_BASIC>
12.411086200557353

> <JCHEM_POLAR_SURFACE_AREA>
349.34000000000003

> <JCHEM_REFRACTIVITY>
290.511

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(10Z,16Z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8E)-4-methyl-12-(N'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -19.699  -0.873   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -18.366  -0.103   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -17.032  -0.873   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -17.032  -2.413   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0     -15.698  -0.103   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -14.365  -0.873   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.031  -0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.697  -0.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.364  -0.103   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.030  -0.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.696  -0.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.363  -0.873   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.029  -0.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.695  -0.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.695  -2.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.362  -0.103   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.028  -0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.028  -2.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.306  -0.103   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.321   1.304   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.641   2.810   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.172   2.649   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.641   4.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.321   5.856   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.306   7.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.028   8.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.211   8.509   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.067   9.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.355   9.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.689  10.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.063  11.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.154  10.786   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.834  12.292   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.685  10.947   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.685  12.487   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.217  10.786   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.682  10.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.015   9.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.920  10.786   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.160   8.509   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.304   9.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.065   7.263   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.691   5.856   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.461   7.190   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      13.065   4.450   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.970   3.204   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.691   1.304   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.065  -0.103   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.398  -0.873   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.732  -0.103   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.732   1.437   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      17.066  -0.873   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.400  -0.103   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.400   1.437   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.733  -0.873   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.160  -1.349   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.015  -2.379   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.920  -3.625   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       9.682  -3.149   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.217  -3.625   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.537  -5.132   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.685  -3.786   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.685  -5.326   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.154  -3.625   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.834  -5.132   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.689  -3.149   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.355  -2.379   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.211  -1.349   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.067  -2.379   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.502   3.365   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      16.128   4.772   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      17.660   4.933   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      15.223   6.017   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      15.849   7.424   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   68                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   73                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   70                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   19   69                                                  
CONECT   69   68                                                            
CONECT   70   46   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   43   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₉₅N₃O₁₇

Average Mass

1058.3580 Da

Monoisotopic Mass

1057.66615 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC(=N)NCCC\C=C\CCCC(C)CC(C)C1OC(=O)\C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)C(C)C(O)\C=C/C1C)OC(=O)CC(O)=O

InChI Identifier

InChI=1S/C54H95N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,17-18,20-21,31-47,51-52,58-65,70-71H,11-16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17-,21-18-

InChI Key

DTXXAWMAXGFPJR-NJEQGCGJSA-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
Streptomyces hygroscopicus	LOTUS Database	35616633
Streptomyces werraensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
1,3-dicarbonyl compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Imine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

C00018561

Chemspider ID

21247623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440818

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsuchiya E, Yukawa M, Ueno M, Kimura K, Takahashi H: A novel method of screening cell-cycle blockers as candidates for anti-tumor reagents using yeast as a screening tool. Biosci Biotechnol Biochem. 2010;74(2):411-4. doi: 10.1271/bbb.90633. Epub 2010 Feb 7. [PubMed:20139596 ]
LOTUS database [Link]

Showing NP-Card for 3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid (NP0272114)

MOL for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

PDB for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

Structure for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0272114 (3-{[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(8e)-4-methyl-12-(n'-methylcarbamimidamido)dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy}-3-oxopropanoic acid)