NP-MRD: Showing NP-Card for Enacyloxin IIa (NP0005885)

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Record Information

Version

2.0

Created at

2020-12-09 03:00:53 UTC

Updated at

2021-07-15 16:53:15 UTC

NP-MRD ID

NP0005885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enacyloxin IIa

Provided By

NPAtlas

Description

(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z)-11,18-dichloro-13,14,17-trihydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Enacyloxin IIa is found in Frateuria. Enacyloxin IIa was first documented in 1992 (PMID: 1592680). Based on a literature review very few articles have been published on (1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z)-11,18-dichloro-13,14,17-trihydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

 92 92  0  0  0  0            999 V2000
   -5.6499   -3.9580    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -3.5582    2.3250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6824   -2.7212    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334   -1.4761    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0686   -0.6956    1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6390   -1.3156    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9782   -1.7006    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5765   -2.2995   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6526   -1.5078    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511    0.7307    1.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3326    1.4566    0.9005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.0032    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2258    0.3413   -0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.6339    0.7065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2901    0.9348   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    0.6712    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.4753   -1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8237    1.8088   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.7134   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8074    3.6530   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.7720   -2.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9855    4.2786   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.9457   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.2063   -2.3367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    2.4857   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.7754   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.4656   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.7586   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.5084   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.9342   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.7776   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.6113   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.4881   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.7954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    0.8379    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    1.2320    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -0.5218    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   -1.3570    0.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1805   -2.6692   -0.0551 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7624   -3.7607    0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9277   -4.5400    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0395   -4.3005    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -5.4685    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -3.3504    2.0040 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0529   -1.9725    2.5290 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4310   -1.5077    2.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7374   -0.2541    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -4.7774    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685   -4.3453    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -3.0941    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -3.1044    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -4.5192    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3862   -3.1323    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -1.0284    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9153   -0.6801    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1116   -2.1927   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4590   -2.8281   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    1.2275    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    2.1300    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553   -0.5607   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    1.0502    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -0.4748    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.6775   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726    1.7116   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150    3.2719   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705    3.7998   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    2.5741   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    4.5761   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    4.8163   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    4.3305   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.5801   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    0.7137   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    3.5290   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    0.7058   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    4.5348   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    4.2578   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    4.1812   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.7866   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    3.3529   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    0.4641   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    2.8648   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -0.7610    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343   -2.6871   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934   -2.9954   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -4.5002    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846   -5.1281    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -3.5194    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476   -4.0726    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -1.8680    3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -1.3126    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2383   -2.1939    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.2791    2.8059 H   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
  4  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
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 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
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 38  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 55  1  1  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 10 58  1  1  0  0  0
 12 59  1  6  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
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 17 63  1  6  0  0  0
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 45 89  1  0  0  0  0
 45 90  1  0  0  0  0
 46 91  1  6  0  0  0
 47 92  1  0  0  0  0
M  END

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
   -5.6499   -3.9580    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -3.5582    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6824   -2.7212    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334   -1.4761    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0686   -0.6956    1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6390   -1.3156    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9782   -1.7006    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5765   -2.2995   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6526   -1.5078    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511    0.7307    1.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3326    1.4566    0.9005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.0032    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2258    0.3413   -0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.6339    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    0.9348   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    0.6712    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.4753   -1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8237    1.8088   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.7134   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8074    3.6530   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.7720   -2.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9855    4.2786   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.9457   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.2063   -2.3367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    2.4857   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.7754   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.4656   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.7586   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.5084   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.9342   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.7776   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.6113   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.4881   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.7954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    0.8379    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    1.2320    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -0.5218    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   -1.3570    0.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1805   -2.6692   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -3.7607    0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9277   -4.5400    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0395   -4.3005    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -5.4685    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -3.3504    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.9725    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310   -1.5077    2.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7374   -0.2541    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -4.7774    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685   -4.3453    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -3.0941    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -3.1044    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -4.5192    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118053D          

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M  END
> <DATABASE_ID>
NP0005885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/Cl)[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@@]([H])(Cl)[C@@]([H])(OC(=O)N([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21-,23-,24+,26-,27+,29+,30-,31+/m0/s1

> <INCHI_KEY>
IWBADCVFZDCUTN-DTRFTOPNSA-N

> <FORMULA>
C33H45Cl2NO11

> <MOLECULAR_WEIGHT>
702.62

> <EXACT_MASS>
701.2369667

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21170759726999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12R,14S,17R,18R,19S,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.7261375890000004

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.977269887770523

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.154038748783072

> <JCHEM_PKA_STRONGEST_BASIC>
-3.160193461402664

> <JCHEM_POLAR_SURFACE_AREA>
213.90999999999997

> <JCHEM_REFRACTIVITY>
181.33540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12R,14S,17R,18R,19S,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
   -5.6499   -3.9580    1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5563   -3.5582    2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6824   -2.7212    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9334   -1.4761    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0686   -0.6956    1.7392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6390   -1.3156    0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9782   -1.7006    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5765   -2.2995   -0.5575 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6526   -1.5078    1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7511    0.7307    1.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3326    1.4566    0.9005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    1.0032    0.3808 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2258    0.3413   -0.7653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749    0.6339    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    0.9348   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    0.6712    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163    1.4753   -1.6406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8237    1.8088   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478    2.7134   -1.9055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8074    3.6530   -0.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    2.7720   -2.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9855    4.2786   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382    1.9457   -2.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.2063   -2.3367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467    2.4857   -2.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    1.7754   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.4656   -1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    1.7586   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    2.5084   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353    3.9342   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861    1.7776   -0.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1521    2.6113   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0126    1.4881   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    1.7954   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    0.8379    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    1.2320    0.1857 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2241   -0.5218    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3519   -1.3570    0.5693 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1805   -2.6692   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7624   -3.7607    0.8912 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9277   -4.5400    1.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0395   -4.3005    0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306   -5.4685    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602   -3.3504    2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529   -1.9725    2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4310   -1.5077    2.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7374   -0.2541    2.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -4.7774    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2685   -4.3453    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -3.0941    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -3.1044    3.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9915   -4.5192    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3862   -3.1323    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -1.0284    2.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9153   -0.6801    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1116   -2.1927   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4590   -2.8281   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    1.2275    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8497    2.1300    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8553   -0.5607   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0510    1.0502    1.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2929   -0.4748    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    0.6775   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9726    1.7116   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4150    3.2719   -2.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705    3.7998   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    2.5741   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411    4.5761   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    4.8163   -3.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1958    4.3305   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.5801   -2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144    0.7137   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    3.5290   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    0.7058   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    4.5348   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    4.2578   -0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    4.1812   -2.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.7866   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5884    3.3529   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429    0.4641   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5449    2.8648   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -0.7610    0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343   -2.6871   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1934   -2.9954   -0.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565   -4.5002    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846   -5.1281    3.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7863   -3.5194    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0476   -4.0726    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9532   -1.8680    3.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -1.3126    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2383   -2.1939    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9134    0.2791    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 38  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  1
  8 56  1  0
  8 57  1  0
 10 58  1  1
 12 59  1  6
 13 60  1  0
 14 61  1  0
 14 62  1  0
 17 63  1  6
 18 64  1  0
 19 65  1  6
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 22 70  1  0
 25 71  1  0
 26 72  1  0
 27 73  1  0
 28 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 34 81  1  0
 38 82  1  6
 39 83  1  0
 39 84  1  0
 40 85  1  6
 43 86  1  0
 44 87  1  0
 44 88  1  0
 45 89  1  0
 45 90  1  0
 46 91  1  6
 47 92  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.650  -3.958   1.163  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.556  -3.558   2.325  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.682  -2.721   1.855  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.933  -1.476   2.239  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.069  -0.696   1.739  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.639  -1.316   0.575  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.978  -1.701   0.580  0.00  0.00           C+0
HETATM    8  N   UNK     0     -11.576  -2.300  -0.558  0.00  0.00           N+0
HETATM    9  O   UNK     0     -11.653  -1.508   1.604  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.751   0.731   1.446  0.00  0.00           C+0
HETATM   11 Cl   UNK     0     -10.333   1.457   0.901  0.00  0.00          Cl+0
HETATM   12  C   UNK     0      -7.728   1.003   0.381  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.226   0.341  -0.765  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.375   0.634   0.707  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.290   0.935  -0.288  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.164   0.671   0.152  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.416   1.475  -1.641  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.824   1.809  -1.836  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.648   2.713  -1.906  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.807   3.653  -0.894  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.407   2.772  -2.643  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.986   4.279  -2.698  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.238   1.946  -2.329  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.317   0.206  -2.337  0.00  0.00          Cl+0
HETATM   25  C   UNK     0      -1.047   2.486  -2.098  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.149   1.775  -1.787  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.281   2.466  -1.587  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.495   1.759  -1.270  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.634   2.508  -1.081  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.435   3.934  -1.229  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.786   1.778  -0.808  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.152   2.611  -0.607  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.013   1.488  -0.366  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.344   1.795  -0.171  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.373   0.838   0.099  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.602   1.232   0.186  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.224  -0.522   0.303  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.352  -1.357   0.569  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.181  -2.669  -0.055  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.762  -3.761   0.891  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.928  -4.540   1.346  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.040  -4.301   0.736  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.931  -5.468   2.337  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.860  -3.350   2.004  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.053  -1.972   2.529  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.431  -1.508   2.124  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.737  -0.254   2.657  0.00  0.00           O+0
HETATM   48  H   UNK     0      -4.966  -4.777   1.474  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.269  -4.345   0.328  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.035  -3.094   0.865  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.980  -3.104   3.153  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.992  -4.519   2.750  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.386  -3.132   1.141  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.260  -1.028   2.962  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.915  -0.680   2.499  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.112  -2.193  -1.473  0.00  0.00           H+0
HETATM   57  H   UNK     0     -12.459  -2.828  -0.457  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.529   1.228   2.403  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.850   2.130   0.190  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.855  -0.561  -0.879  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.051   1.050   1.716  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.293  -0.475   0.857  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.228   0.678  -2.378  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.973   1.712  -2.829  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.415   3.272  -2.708  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.771   3.800  -0.728  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.594   2.574  -3.766  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.641   4.576  -1.724  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.903   4.816  -3.045  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.196   4.330  -3.454  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.022   3.580  -2.167  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.214   0.714  -1.700  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.195   3.529  -1.689  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.543   0.706  -1.174  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.305   4.535  -0.951  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.611   4.258  -0.499  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.068   4.181  -2.266  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.945   0.787  -0.716  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.588   3.353  -0.766  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.843   0.464  -0.298  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.545   2.865  -0.241  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.261  -0.761   0.336  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.534  -2.687  -0.962  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.193  -2.995  -0.465  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.156  -4.500   0.277  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.985  -5.128   3.307  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.786  -3.519   1.781  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.048  -4.073   2.863  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.953  -1.868   3.632  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.299  -1.313   1.996  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.238  -2.194   2.341  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.913   0.279   2.806  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4   53                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   10   55                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   56   57                                                  
CONECT    9    7                                                            
CONECT   10    5   11   12   58                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   59                                             
CONECT   13   12   60                                                       
CONECT   14   12   15   61   62                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   63                                             
CONECT   18   17   64                                                       
CONECT   19   17   20   21   65                                             
CONECT   20   19   66                                                       
CONECT   21   19   22   23   67                                             
CONECT   22   21   68   69   70                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   71                                                  
CONECT   26   25   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   29   32   78                                                  
CONECT   32   31   33   79                                                  
CONECT   33   32   34   80                                                  
CONECT   34   33   35   81                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   46   82                                             
CONECT   39   38   40   83   84                                             
CONECT   40   39   41   44   85                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   86                                                       
CONECT   44   40   45   87   88                                             
CONECT   45   44   46   89   90                                             
CONECT   46   45   47   38   91                                             
CONECT   47   46   92                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   12                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   46                                                            
CONECT   92   47                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  184    0
END

RDKit          3D

92 92  0  0  0  0  0  0  0  0999 V2000
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 38 82  1  6
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 45 90  1  0
 46 91  1  6
 47 92  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z)-11,18-dichloro-13,14,17-trihydroxy-19-(C-hydroxycarbonimidoyloxy)-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylate	Generator
ENX iia	MeSH

Chemical Formula

C₃₃H₄₅Cl₂NO₁₁

Average Mass

702.6200 Da

Monoisotopic Mass

701.23697 Da

IUPAC Name

(1S,3R,4S)-3-{[(2E,4E,6E,8E,10Z,12R,14S,17R,18R,19S,20E)-19-(carbamoyloxy)-11,18-dichloro-13,14,17-trihydroxy-6,12-dimethyl-15-oxotricosa-2,4,6,8,10,20-hexaenoyl]oxy}-4-hydroxycyclohexane-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC\C=C\C(OC(N)=O)C(Cl)C(O)CC(=O)C(O)C(O)C(C)C(\Cl)=C\C=C\C=C(/C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20?,21-,23-,24?,26?,27+,29?,30?,31?/m0/s1

InChI Key

IWBADCVFZDCUTN-DTRFTOPNSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Frateuria	NPAtlas	1592680

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclohexanols

Alternative Parents

Substituents

Fatty acid ester
Cyclohexanol
Fatty acyl
Monosaccharide
Dicarboxylic acid or derivatives
Beta-hydroxy ketone
Acyloin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Halohydrin
Chlorohydrin
Carboxylic acid ester
Chloroalkene
Haloalkene
Vinyl halide
Vinyl chloride
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Imine
Carbonyl group
Alkyl halide
Alkyl chloride
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	4.06	ALOGPS
logP	3.73	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	213.91 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	181.34 m³·mol⁻¹	ChemAxon
Polarizability	74.21 Å³	ChemAxon
Number of Rings	1	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

NPAtlas ID

NPA011770

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445214

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15139149

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watanabe T, Sugiyama T, Takahashi M, Shima J, Yamashita K, Izaki K, Furihata K, Seto H: New polyenic antibiotics active against gram-positive and gram-negative bacteria. IV. Structural elucidation of enacyloxin IIa. J Antibiot (Tokyo). 1992 Apr;45(4):470-5. doi: 10.7164/antibiotics.45.470. [PubMed:1592680 ]

Showing NP-Card for Enacyloxin IIa (NP0005885)

MOL for NP0005885 (Enacyloxin IIa)

3D MOL for NP0005885 (Enacyloxin IIa)

3D SDF for NP0005885 (Enacyloxin IIa)

3D-SDF for NP0005885 (Enacyloxin IIa)

PDB for NP0005885 (Enacyloxin IIa)

3D PDB for NP0005885 (Enacyloxin IIa)

SMILES for NP0005885 (Enacyloxin IIa)

INCHI for NP0005885 (Enacyloxin IIa)

Structure for NP0005885 (Enacyloxin IIa)

3D Structure for NP0005885 (Enacyloxin IIa)