Np mrd loader

Showing NP-Card for Somocystinamide A (NP0004120)

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Record Information
Version2.0
Created at2020-12-09 01:36:57 UTC
Updated at2021-07-15 16:48:17 UTC
NP-MRD IDNP0004120
Secondary Accession NumbersNone
Natural Product Identification
Common NameSomocystinamide A
Provided ByNPAtlasNPAtlas Logo
Description Somocystinamide A is found in Lyngbya majuscula x Schizothrix sp. and Unknown sp.. It was first documented in 2002 (PMID: 11922791). Based on a literature review very few articles have been published on N-(1-{[(2R)-2-[(1-hydroxyethylidene)amino]-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-2-yl)ethanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004120 (Somocystinamide A)


  Mrv1652307012117503D          

122121  0  0  0  0            999 V2000
   12.3241    3.5256   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859    3.8128    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335    2.8783    2.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0145    1.6058    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.5009    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220   -0.7414    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.7884    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   -0.9837   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414   -0.0544   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919   -2.3410   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6475   -2.2434   -1.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3936   -1.4209   -1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5452   -2.0854   -0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2137   -1.4685   -0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3182   -1.4400   -1.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9753   -0.8887   -1.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9048    0.5199   -0.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4561    0.8574   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.2027    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.5286    0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3499    2.8479    1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4120    3.1619    1.7646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    3.4182   -0.0270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.9015   -0.7077 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9079   -3.0042   -0.8708 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.2035    1.0597    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1829    2.1495   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0262    3.3302   -1.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2642    3.6805   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6493    2.9935    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.0247    1.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.6527    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9672    2.5151    2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.4243    1.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.8039    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.9274    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -0.9554   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8309    2.6119   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896    4.2750   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9609    3.2889    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0402   -1.8271    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2770   -3.2887   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0004120 (Somocystinamide A)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   12.3241    3.5256   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859    3.8128    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335    2.8783    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.6058    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.5009    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220   -0.7414    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.7884    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   -0.9837   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414   -0.0544   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919   -2.3410   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -2.2434   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -1.4209   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452   -2.0854   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.4685   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -1.4400   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -0.8887   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3499    2.8479    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7451   -0.8039    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7796   -0.9554   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0004120 (Somocystinamide A)


  Mrv1652307012117503D          

122121  0  0  0  0            999 V2000
   12.3241    3.5256   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859    3.8128    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335    2.8783    2.0223 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0145    1.6058    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.5009    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220   -0.7414    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.7884    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   -0.9837   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414   -0.0544   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919   -2.3410   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6475   -2.2434   -1.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3936   -1.4209   -1.6663 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5452   -2.0854   -0.6408 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2137   -1.4685   -0.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3182   -1.4400   -1.5949 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9753   -0.8887   -1.3128 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9048    0.5199   -0.8072 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4561    0.8574   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.2027    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.5286    0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3499    2.8479    1.5259 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2122    1.3285    0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2008   -2.1732   -1.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6187   -2.5145   -1.5928 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9079   -3.0042   -0.8708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5342   -1.9542   -1.7178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9507   -2.3565   -2.1334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8403   -2.5874   -0.9442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9596   -1.3891   -0.0652 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.5351   -0.2029   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9285   -0.2234   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1829    2.1495   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4122    2.1469   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0262    3.3302   -1.7082 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.2642    3.6805   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6493    2.9935    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.0247    1.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.6527    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.2963    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.5151    2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254    0.4243    1.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.8039    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -1.9274    2.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796   -0.9554   -0.0375 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8309    2.6119   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4896    4.2750   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2952    4.7516    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    2.6644    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9609    3.2889    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0322    1.6431    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7168    0.5802    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808   -2.7473    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0402   -1.8271    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7255   -1.5496    3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3069   -2.9883   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8313   -2.8676    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -1.8659   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2770   -3.2887   -2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5927   -0.3548   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   -1.3740   -2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -3.1916   -0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -1.9747    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874   -0.4353    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -2.0303    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8263   -0.9961   -2.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1712   -2.5219   -1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -0.9578   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -1.5442   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415    1.1978   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4956    0.7239    0.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171    0.8240   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    1.2562    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547    1.3661   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    2.8105    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    3.6807    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674    1.1704   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    2.1827   -1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    2.0702    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931   -0.0028   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474   -0.7041   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.9922   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -2.2045   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605   -1.8306   -2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068   -3.5162   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1499   -3.5549    0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678   -1.8528    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -3.9599   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5639   -3.2328    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9879   -1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9955   -1.8200   -2.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9071   -3.3108   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5222   -1.6710    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7584    0.3198    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3926    2.0592    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.5626    3.2472    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2406    2.2083    4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1149    0.5735    2.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.5410    2.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.6979    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643   -2.4290    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51121  1  0  0  0  0
 51122  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])C(\[H])=C(/[H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SSC([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(\C([H])=C(/[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1

> <INCHI_KEY>
UJORQZOJHPJQER-GYHVPXIPSA-N

> <FORMULA>
C42H70N4O4S2

> <MOLECULAR_WEIGHT>
759.17

> <EXACT_MASS>
758.483849098

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
90.10921404125241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E,12R)-12-acetamido-13-{[(2R,3E)-2-acetamido-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide

> <ALOGPS_LOGP>
7.50

> <JCHEM_LOGP>
7.946585251333332

> <ALOGPS_LOGS>
-7.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.906856058413773

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.38179148039234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1817611667107353

> <JCHEM_POLAR_SURFACE_AREA>
98.82

> <JCHEM_REFRACTIVITY>
228.51400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10E,12R)-12-acetamido-13-{[(2R,3E)-2-acetamido-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004120 (Somocystinamide A)

     RDKit          3D

122121  0  0  0  0  0  0  0  0999 V2000
   12.3241    3.5256   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859    3.8128    0.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6335    2.8783    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    1.6058    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169    0.5009    1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2220   -0.7414    1.2233 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1327   -1.7884    2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8257   -0.9837   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8414   -0.0544   -0.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3919   -2.3410   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6475   -2.2434   -1.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3936   -1.4209   -1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452   -2.0854   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.4685   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182   -1.4400   -1.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -0.8887   -1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    0.5199   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.8574   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293    1.2027    0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.5286    0.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3499    2.8479    1.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    3.1619    1.7646 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    3.4182   -0.0270 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.9015   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2122    1.3285    0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7444    0.0697   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -0.8923   -0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2008   -2.1732   -1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6187   -2.5145   -1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5079   -2.6739   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9079   -3.0042   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342   -1.9542   -1.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9507   -2.3565   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8403   -2.5874   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9596   -1.3891   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5351   -0.2029   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9285   -0.2234   -1.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6416    0.9951    0.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2035    1.0597    1.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1829    2.1495   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4122    2.1469   -1.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0262    3.3302   -1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2642    3.6805   -0.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6493    2.9935    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498    1.0247    1.5108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.6527    2.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.2963    4.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    2.5151    2.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0004120 (Somocystinamide A)

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      12.324   3.526  -0.298  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.786   3.813   0.906  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.633   2.878   2.022  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.014   1.606   1.533  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.717   0.501   1.650  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.222  -0.741   1.223  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.133  -1.788   2.254  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.826  -0.984  -0.106  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.841  -0.054  -0.935  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.392  -2.341  -0.553  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.648  -2.243  -1.837  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.394  -1.421  -1.666  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.545  -2.085  -0.641  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.214  -1.468  -0.371  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.318  -1.440  -1.595  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.975  -0.889  -1.313  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.905   0.520  -0.807  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.456   0.857  -0.542  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.029   1.203   0.663  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.551   1.529   0.887  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.350   2.848   1.526  0.00  0.00           C+0
HETATM   22  S   UNK     0      -0.412   3.162   1.765  0.00  0.00           S+0
HETATM   23  S   UNK     0      -1.476   3.418  -0.027  0.00  0.00           S+0
HETATM   24  C   UNK     0      -2.151   1.902  -0.708  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.212   1.329   0.209  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.744   0.070  -0.429  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.903  -0.892  -0.699  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.201  -2.173  -1.302  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.619  -2.515  -1.593  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.508  -2.674  -0.406  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.908  -3.004  -0.871  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.534  -1.954  -1.718  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.951  -2.357  -2.133  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.840  -2.587  -0.944  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.960  -1.389  -0.065  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.535  -0.203  -0.708  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.928  -0.223  -1.881  0.00  0.00           O+0
HETATM   38  N   UNK     0     -10.642   0.995   0.041  0.00  0.00           N+0
HETATM   39  C   UNK     0     -10.204   1.060   1.408  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.183   2.150  -0.563  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.412   2.147  -1.065  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.026   3.330  -1.708  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.264   3.680  -0.987  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.649   2.994   0.062  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.650   1.025   1.511  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.071   1.653   2.702  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.454   1.296   4.001  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.967   2.515   2.672  0.00  0.00           O+0
HETATM   49  N   UNK     0       1.125   0.424   1.766  0.00  0.00           N+0
HETATM   50  C   UNK     0       0.745  -0.804   1.202  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.301  -1.927   2.054  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.780  -0.955  -0.038  0.00  0.00           O+0
HETATM   53  H   UNK     0      11.831   2.612  -0.487  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.490   4.275  -1.069  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.295   4.752   1.106  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.602   2.664   2.532  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.961   3.289   2.818  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.032   1.643   1.110  0.00  0.00           H+0
HETATM   59  H   UNK     0      13.717   0.580   2.097  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.381  -2.747   1.776  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.040  -1.827   2.532  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.726  -1.550   3.135  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.307  -2.988  -0.705  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.831  -2.868   0.241  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.270  -1.866  -2.679  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.277  -3.289  -2.066  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.593  -0.355  -1.402  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.922  -1.374  -2.672  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.492  -3.192  -0.783  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.110  -1.975   0.343  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.387  -0.435   0.031  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.740  -2.030   0.454  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.826  -0.996  -2.471  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.171  -2.522  -1.867  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.372  -0.958  -2.245  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.489  -1.544  -0.555  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.242   1.198  -1.617  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.496   0.724   0.082  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.717   0.824  -1.341  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.710   1.256   1.480  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.055   1.366  -0.089  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.793   2.811   2.562  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.853   3.681   0.989  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.367   1.170  -0.978  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.688   2.183  -1.647  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.022   2.070   0.270  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.793  -0.003  -0.670  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.847  -0.704  -0.434  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.689  -2.992  -0.729  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.658  -2.204  -2.301  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.061  -1.831  -2.341  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.607  -3.516  -2.117  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.150  -3.555   0.220  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.568  -1.853   0.296  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.818  -3.960  -1.454  0.00  0.00           H+0
HETATM   96  H   UNK     0      -7.564  -3.233   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.602  -0.988  -1.214  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.995  -1.820  -2.688  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.348  -1.571  -2.782  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.907  -3.311  -2.720  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.531  -3.472  -0.348  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.862  -2.848  -1.361  0.00  0.00           H+0
HETATM  103  H   UNK     0     -10.522  -1.671   0.858  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.945  -1.091   0.299  0.00  0.00           H+0
HETATM  105  H   UNK     0     -10.758   0.320   2.045  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.393   2.059   1.859  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.123   0.875   1.546  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.627   3.072  -0.643  0.00  0.00           H+0
HETATM  109  H   UNK     0     -12.980   1.238  -1.002  0.00  0.00           H+0
HETATM  110  H   UNK     0     -12.335   4.205  -1.594  0.00  0.00           H+0
HETATM  111  H   UNK     0     -13.203   3.146  -2.792  0.00  0.00           H+0
HETATM  112  H   UNK     0     -14.858   4.512  -1.333  0.00  0.00           H+0
HETATM  113  H   UNK     0     -14.076   2.169   0.414  0.00  0.00           H+0
HETATM  114  H   UNK     0     -15.563   3.247   0.595  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.900   0.306   1.563  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.138   0.642   4.578  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.466   0.820   3.838  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.241   2.208   4.613  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.115   0.574   2.771  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.354  -1.541   2.884  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.267  -2.698   1.524  0.00  0.00           H+0
HETATM  122  H   UNK     0       1.164  -2.429   2.558  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58                                                  
CONECT    5    4    6   59                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   60   61   62                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   63   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   12   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16   73   74                                             
CONECT   16   15   17   75   76                                             
CONECT   17   16   18   77   78                                             
CONECT   18   17   19   79                                                  
CONECT   19   18   20   80                                                  
CONECT   20   19   21   49   81                                             
CONECT   21   20   22   82   83                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   84   85                                             
CONECT   25   24   26   45   86                                             
CONECT   26   25   27   87                                                  
CONECT   27   26   28   88                                                  
CONECT   28   27   29   89   90                                             
CONECT   29   28   30   91   92                                             
CONECT   30   29   31   93   94                                             
CONECT   31   30   32   95   96                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   99  100                                             
CONECT   34   33   35  101  102                                             
CONECT   35   34   36  103  104                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38  105  106  107                                             
CONECT   40   38   41  108                                                  
CONECT   41   40   42  109                                                  
CONECT   42   41   43  110  111                                             
CONECT   43   42   44  112                                                  
CONECT   44   43  113  114                                                  
CONECT   45   25   46  115                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  116  117  118                                             
CONECT   48   46                                                            
CONECT   49   20   50  119                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  120  121  122                                             
CONECT   52   50                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   17                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   24                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   39                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   47                                                            
CONECT  119   49                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   51                                                            
MASTER        0    0    0    0    0    0    0    0  122    0  242    0
END
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3D PDB for NP0004120 (Somocystinamide A)

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SMILES for NP0004120 (Somocystinamide A)
[H]C([H])=C([H])C([H])([H])C(\[H])=C(/[H])N(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])SSC([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)N(\C([H])=C(/[H])C([H])([H])C([H])=C([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0004120 (Somocystinamide A)
InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-(1-{[(2R)-2-[(1-hydroxyethylidene)amino]-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-2-yl)ethanimidateGenerator
N-(1-{[(2R)-2-[(1-hydroxyethylidene)amino]-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulphanyl}-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-2-yl)ethanimidateGenerator
N-(1-{[(2R)-2-[(1-hydroxyethylidene)amino]-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulphanyl}-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-2-yl)ethanimidic acidGenerator
Chemical FormulaC42H70N4O4S2
Average Mass759.1700 Da
Monoisotopic Mass758.48385 Da
IUPAC Name(10E,12R)-12-acetamido-13-{[(2R,3E)-2-acetamido-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide
Traditional Name(10E,12R)-12-acetamido-13-{[(2R,3E)-2-acetamido-12-{methyl[(1E)-penta-1,4-dien-1-yl]carbamoyl}dodec-3-en-1-yl]disulfanyl}-N-methyl-N-[(1E)-penta-1,4-dien-1-yl]tridec-10-enamide
CAS Registry NumberNot Available
SMILES
CN(\C=C\CC=C)C(=O)CCCCCCCC\C=C\C(CSSC[C@H](NC(C)=O)\C=C\CCCCCCCCC(=O)N(C)\C=C\CC=C)NC(C)=O
InChI Identifier
InChI=1S/C42H70N4O4S2/c1-7-9-27-33-45(5)41(49)31-25-21-17-13-11-15-19-23-29-39(43-37(3)47)35-51-52-36-40(44-38(4)48)30-24-20-16-12-14-18-22-26-32-42(50)46(6)34-28-10-8-2/h7-8,23-24,27-30,33-34,39-40H,1-2,9-22,25-26,31-32,35-36H2,3-6H3,(H,43,47)(H,44,48)/b29-23+,30-24+,33-27+,34-28+/t39-,40?/m1/s1
InChI KeyUJORQZOJHPJQER-GYHVPXIPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Lyngbya majuscula x Schizothrix sp.-
Unknown sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.5ALOGPS
logP7.95ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)15.38ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area98.82 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity228.51 m³·mol⁻¹ChemAxon
Polarizability90.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027364  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10478837  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21776326  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nogle LM, Gerwick WH: Somocystinamide A, a novel cytotoxic disulfide dimer from a Fijian marine cyanobacterial mixed assemblage. Org Lett. 2002 Apr 4;4(7):1095-8. doi: 10.1021/ol017275j. [PubMed:11922791  ]