NP-MRD: Showing NP-Card for 2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid (NP0236970)

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Record Information

Version

2.0

Created at

2022-09-06 19:59:53 UTC

Updated at

2022-09-06 19:59:54 UTC

NP-MRD ID

NP0236970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid

Description

2-[(3-{5,9-Dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid is found in Streptomyces platensis. Based on a literature review very few articles have been published on 2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]Tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062221592D          

 31 34  0  0  0  0            999 V2000
   -5.5349   -1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -2.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -0.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3120   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    0.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5494    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.3754    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 23 28  1  0  0  0  0
 19 28  1  0  0  0  0
 13 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
    7.6477    0.7786    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991   -0.3200   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.4994   -1.2724 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4435   -1.1043   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    0.0660   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2664    0.1175   -0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5125   -1.0611   -0.2475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -1.2644   -0.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -2.5905   -0.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -0.2327   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -0.2684   -1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599   -0.1119    0.1426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7991   -1.2344    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    1.1293    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    1.2025    1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    2.2596    1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.2571    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.1135    0.1199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1387    1.3857   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    0.1674   -1.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0726   -0.9637   -1.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -1.2805   -0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8011   -1.4088    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -0.2422   -0.0809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9789   -0.3986    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9533    0.8498    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8535   -0.1784    0.2786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5250    0.2917    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.5580    2.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    1.3609    1.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    0.5363    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    1.7535   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6394    0.8647    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5725   -1.1974   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   -2.0128   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.0276    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.9884   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.0388   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.0647   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336   -3.1044   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -0.3823   -2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    0.7996   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.6211   -1.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -1.1992   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -1.0293    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -2.2017    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -1.1153    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    3.1487    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5851    3.1363    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    2.3103   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4015    1.4475   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207    0.3180   -2.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849   -1.8066   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -0.5918   -2.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676   -2.2519   -0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159   -1.3820   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4567    0.4509   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2364   -0.2624    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609    0.4989    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0229   -0.4207    1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052    2.2270    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
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  7  8  1  0
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 27 25  1  0
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 25 24  1  0
 19 18  1  1
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 17 15  1  0
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  7 29  1  0
 29 31  1  0
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 15 13  1  0
 19 28  1  0
 24 23  1  0
 25 21  1  0
  1 32  1  0
  1 33  1  0
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  3 35  1  0
  5 36  1  0
  5 37  1  0
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  7 40  1  6
 10 41  1  0
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 14 48  1  0
 28 62  1  1
 23 56  1  6
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 18 50  1  0
 17 49  1  0
 31 63  1  0
M  END


  Mrv1652309062221592D          

 31 34  0  0  0  0            999 V2000
   -5.5349   -1.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104   -1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -2.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4977   -2.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -2.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3836    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -2.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -2.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -3.3754    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 21 25  1  0  0  0  0
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 25 27  1  0  0  0  0
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 23 28  1  0  0  0  0
 19 28  1  0  0  0  0
 13 28  1  0  0  0  0
  7 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NCCC(N=C(O)CCC1(C)C2C3CC4CC2(CC4(C)O3)C=CC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O6/c1-13(26)24-9-6-15(20(29)30)25-18(28)5-7-21(2)17(27)4-8-23-11-14-10-16(19(21)23)31-22(14,3)12-23/h4,8,14-16,19H,5-7,9-12H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)

> <INCHI_KEY>
DFUHBSQGPGWPQE-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O6

> <MOLECULAR_WEIGHT>
432.517

> <EXACT_MASS>
432.226036758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48582017432109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid

> <JCHEM_LOGP>
0.5778250673965465

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.778686406571061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4660592618746606

> <JCHEM_PKA_STRONGEST_BASIC>
4.39443644057188

> <JCHEM_POLAR_SURFACE_AREA>
128.78

> <JCHEM_REFRACTIVITY>
113.1664

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.332  -3.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.793  -3.479   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.978  -2.172   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      -8.068  -4.838   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.529  -4.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.714  -3.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.175  -3.635   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -3.361  -2.328   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.822  -2.380   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.097  -3.739   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.007  -1.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.532  -1.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.347   0.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.449  -0.893   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.135   0.709   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.341  -0.248   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.311   2.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.026   3.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.583   2.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.515   4.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.032   3.478   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.736   1.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.146   0.345   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.747   0.578   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.815   2.199   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.306   2.586   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.144   2.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.677   1.058   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.451  -4.994   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.912  -5.046   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.265  -6.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   28                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27   28                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   19                                                       
CONECT   28   23   19   13                                                  
CONECT   29    7   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1,.0,]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoate	Generator

Chemical Formula

C₂₃H₃₂N₂O₆

Average Mass

432.5170 Da

Monoisotopic Mass

432.22604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(O)=NCCC(N=C(O)CCC1(C)C2C3CC4CC2(CC4(C)O3)C=CC1=O)C(O)=O

InChI Identifier

InChI=1S/C23H32N2O6/c1-13(26)24-9-6-15(20(29)30)25-18(28)5-7-21(2)17(27)4-8-23-11-14-10-16(19(21)23)31-22(14,3)12-23/h4,8,14-16,19H,5-7,9-12H2,1-3H3,(H,24,26)(H,25,28)(H,29,30)

InChI Key

DFUHBSQGPGWPQE-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
Streptomyces platensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Heterocyclic fatty acid
Cyclohexenone
Oxepane
Oxane
Fatty acyl
Oxolane
Ketone
Cyclic ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
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

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

74340705

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid (NP0236970)

MOL for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

3D MOL for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

3D SDF for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

3D-SDF for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

PDB for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

3D PDB for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

SMILES for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

INCHI for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

Structure for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)

3D Structure for NP0236970 (2-[(3-{5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1⁷,¹⁰.0¹,⁶]tridec-2-en-5-yl}-1-hydroxypropylidene)amino]-4-[(1-hydroxyethylidene)amino]butanoic acid)