NP-MRD: Showing NP-Card for (4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0206793)

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Record Information

Version

2.0

Created at

2022-09-05 03:10:35 UTC

Updated at

2022-09-05 03:10:35 UTC

NP-MRD ID

NP0206793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

Description

Spirangiene A belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. (4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid is found in Sorangium cellulosum. Based on a literature review very few articles have been published on Spirangiene A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205102D          

 50 51  0  0  0  0            999 V2000
  -13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 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
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
   -8.8778    5.2273   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7868    4.5505    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0717    3.4514    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4642    2.9342    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0487    2.7168    1.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9105    1.2712    1.3217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6661    1.3772   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8860    0.6265    2.1596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7114    1.3712    2.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5456   -0.8151    1.9009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7942   -1.6015    2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8540   -1.0492    0.6439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7560   -0.1858    0.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -0.6677    0.2447 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1001   -1.9471    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -2.8555    1.2529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9229   -4.1802    0.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -4.9524    2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770   -2.4482    0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4404   -3.4782    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -0.7228   -1.1501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120   -0.5054   -1.6802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2259   -1.0317   -3.0610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9542   -2.3818   -3.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0699   -0.9802   -3.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4888    0.3220   -4.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.9011   -3.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7638   -3.3231   -4.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037   -1.6417   -2.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.2932   -2.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -1.0286   -1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.6845   -1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -0.4009   -0.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4395   -0.0606   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    0.2206    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5880    0.5660   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276    0.8558    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    1.2042    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7144    1.4936    1.8670 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0820    2.3703    2.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737    2.7272    3.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3719    1.9292    4.8748 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    3.9571    3.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1763    0.3434    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5470    0.1741    2.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    1.0230   -1.6429 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1090    1.6817   -2.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    1.5086   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    0.3560    0.7047 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7650    0.8704    1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    4.4330   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4653    5.9958   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6071    5.7125    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833    4.9658    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2350    3.7125    0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6028    2.1863    0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958    2.3784    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3464    2.6875    2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    3.2202    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1407    2.3578   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074    1.5134   -0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2181    0.6242   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    0.6633    3.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6087    1.8809    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8582   -1.0911    2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002   -2.5065    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4272   -1.8532    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4684   -0.8072   -0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -1.7319    1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -2.4611    0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4781   -2.7766    2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -4.8982    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -5.9718    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -4.4717    2.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123   -2.3739   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -3.0872   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8220   -3.9456    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0977   -4.2874   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.9226   -0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0733   -2.2350   -3.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7595    0.0016   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.1529    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    0.6248   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1834    0.7821    1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    1.2733   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5776    2.0720    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336    1.8589    3.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7145    3.3361    2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5664    4.1439    3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0491    1.0200    2.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
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 49115  1  1
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 46109  1  6
 47110  1  0
 47111  1  0
 47112  1  0
M  END


  Mrv1652309052205102D          

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  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 31 32  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 22 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(O)=O)\C=C\C=C\C=C\C=C\C=C\C(C)C(O)C(C)C1OC2(CC(OC)C(C)C(O2)C(C)C(O)C(C)C\C(C)=C\C)C(O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O9/c1-11-26(2)22-28(4)38(46)32(8)40-30(6)34(48-10)25-41(50-40)35(42)23-29(5)39(49-41)31(7)37(45)27(3)20-18-16-14-12-13-15-17-19-21-33(47-9)24-36(43)44/h11-21,27-35,37-40,42,45-46H,22-25H2,1-10H3,(H,43,44)/b13-12+,16-14+,17-15+,20-18+,21-19+,26-11+

> <INCHI_KEY>
AFMLAWKHRYYCHM-PONMLJHPSA-N

> <FORMULA>
C41H66O9

> <MOLECULAR_WEIGHT>
702.97

> <EXACT_MASS>
702.470683705

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
83.16695940487445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E)-15-hydroxy-16-{5-hydroxy-8-[(6E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

> <JCHEM_LOGP>
6.843426998666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.196862101465047

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6188226321884605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9648272823365893

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
204.44670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E)-15-hydroxy-16-{5-hydroxy-8-[(6E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -25.340 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -24.006 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.673 -14.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -18.672 -12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -18.672  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -18.672  -6.160   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -18.672  -1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.339   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.672   3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -17.338   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -16.004   7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -14.670  10.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -16.004  12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -17.338  14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -14.670  14.630   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.337  12.320   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -14.670  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21   49                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   12   20                                                  
CONECT   20   19                                                            
CONECT   21   14   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45                                                       
CONECT   45   44                                                            
CONECT   46   22   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   14   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₆O₉

Average Mass

702.9700 Da

Monoisotopic Mass

702.47068 Da

IUPAC Name

(4E,6E,8E,10E,12E)-15-hydroxy-16-{5-hydroxy-8-[(6E)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC(O)=O)\C=C\C=C\C=C\C=C\C=C\C(C)C(O)C(C)C1OC2(CC(OC)C(C)C(O2)C(C)C(O)C(C)C\C(C)=C\C)C(O)CC1C

InChI Identifier

InChI=1S/C41H66O9/c1-11-26(2)22-28(4)38(46)32(8)40-30(6)34(48-10)25-41(50-40)35(42)23-29(5)39(49-41)31(7)37(45)27(3)20-18-16-14-12-13-15-17-19-21-33(47-9)24-36(43)44/h11-21,27-35,37-40,42,45-46H,22-25H2,1-10H3,(H,43,44)/b13-12+,16-14+,17-15+,20-18+,21-19+,26-11+

InChI Key

AFMLAWKHRYYCHM-PONMLJHPSA-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
Sorangium cellulosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Branched fatty acid
Ketal
Heterocyclic fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Oxane
Unsaturated fatty acid
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
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
logP	6.84	ChemAxon
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.91 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	204.45 m³·mol⁻¹	ChemAxon
Polarizability	83.17 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102078879

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0206793)

MOL for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D MOL for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D SDF for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D-SDF for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

PDB for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D PDB for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

SMILES for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

INCHI for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

Structure for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D Structure for NP0206793 ((4e,6e,8e,10e,12e)-15-hydroxy-16-{5-hydroxy-8-[(6e)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl}-3-methoxy-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)