NP-MRD: Showing NP-Card for 3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0316914)

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Record Information

Version

2.0

Created at

2022-09-11 16:25:30 UTC

Updated at

2022-09-11 16:25:30 UTC

NP-MRD ID

NP0316914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112218252D          

 49 50  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 31 30  1  4  0  0  0
 31 32  2  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

113114  0  0  0  0  0  0  0  0999 V2000
   -3.4693   -1.9109    3.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920   -1.5774    3.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3869   -0.3955    3.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8584   -0.3084    4.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5950    0.8171    4.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0308    2.0931    3.5529 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8916    3.0402    4.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2916    2.3529    2.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0615    3.8532    2.2062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3632    2.1109    1.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9170    2.2585    1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684    0.6634    0.4776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3967    0.6509   -0.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448   -0.4531   -1.2462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4602   -0.3691   -2.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4566    0.6487   -1.8159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6625    0.2880   -2.5129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1924    1.3465   -3.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7524    0.5984   -0.3446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6490   -0.5693   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -0.3117   -1.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -1.5883   -2.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5395   -1.5944   -3.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8745   -0.7141   -4.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.2119   -3.0913 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5954   -3.6393   -2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -2.0127   -3.9078 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3884   -0.5644   -3.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876   -2.7462   -3.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -2.0639   -2.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1181   -2.6957   -1.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486   -1.9914   -1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -2.4096   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880   -1.8065    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -0.3058   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.4272    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857    1.8796    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6367    2.7772    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7482    2.7090    1.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6465    1.5391    2.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1010    2.7501    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1793    2.7816    2.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5564    1.8081    2.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7931    4.0643    2.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -2.0097   -0.9629 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3536   -0.7824   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -2.3276   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4683   -1.7938   -0.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0584   -2.7720   -1.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195   -1.0063    3.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -2.3945    4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -2.6020    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -2.3912    3.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3744   -0.0059    3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161    0.3721    5.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185   -1.3127    4.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5286    0.5947    3.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    1.0621    5.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    2.4324    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149    4.0691    3.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695    3.1047    5.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9365    2.5652    4.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063    2.3122    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    4.1153    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5686    2.7651    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7578    3.2831    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    1.4241    2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181    2.3131    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.0699    1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -1.3774   -2.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -0.0940   -3.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    1.6826   -2.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5573    1.8008   -3.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1299    0.9736   -3.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530    2.1321   -2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    1.5591   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3357   -1.5269   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5990   -0.3240   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0521   -0.6080    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.2019   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -2.6436   -3.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.3736   -4.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -0.6851   -4.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -1.0451   -5.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2734   -3.9371   -2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4029   -0.0637   -2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -0.5100   -4.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9785   -0.8781   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051   -3.5487   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   -2.2173    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3637    0.1700   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7395    0.0010    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0477    2.1923   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204    3.8272    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    3.5461    2.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    1.0201    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1597    1.8048    0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1107    3.6411    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3442    4.2491    3.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -2.8847   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112218252D          

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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    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
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   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0039    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  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
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 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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 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 14 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2(OC(C(C)C(O)C(C)C=CC=CC=CC=CC=CC(O)CC(O)=O)C(C)CC2O)OC(C(C)C(O)C(C)CC(C)=CC)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(47-9)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(41)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)

> <INCHI_KEY>
PSVPDXVFSGXMBY-UHFFFAOYSA-N

> <FORMULA>
C40H64O9

> <MOLECULAR_WEIGHT>
688.943

> <EXACT_MASS>
688.455033641

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
81.90520257950371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.200300495000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.18859209717926

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.544705124457179

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9627992835999644

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
199.6955000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.337  -1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.007   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      29.341   3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      28.007   5.390   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669  -7.700   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   48                                             
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   45                                                  
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   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   22   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   14   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

View in JSmol

Synonyms

Value	Source
3,15-Dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoate	Generator

Chemical Formula

C₄₀H₆₄O₉

Average Mass

688.9430 Da

Monoisotopic Mass

688.45503 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1CC2(OC(C(C)C(O)C(C)C=CC=CC=CC=CC=CC(O)CC(O)=O)C(C)CC2O)OC(C(C)C(O)C(C)CC(C)=CC)C1C

InChI Identifier

InChI=1S/C40H64O9/c1-10-25(2)21-27(4)37(46)31(8)39-29(6)33(47-9)24-40(49-39)34(42)22-28(5)38(48-40)30(7)36(45)26(3)19-17-15-13-11-12-14-16-18-20-32(41)23-35(43)44/h10-20,26-34,36-39,41-42,45-46H,21-24H2,1-9H3,(H,43,44)

InChI Key

PSVPDXVFSGXMBY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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
Ketal
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Beta-hydroxy acid
Unsaturated fatty acid
Oxane
Hydroxy acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.2	ChemAxon
pKa (Strongest Acidic)	4.54	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	199.7 m³·mol⁻¹	ChemAxon
Polarizability	81.91 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163062292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid (NP0316914)

MOL for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D MOL for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D SDF for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D-SDF for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

PDB for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D PDB for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

SMILES for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

INCHI for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

Structure for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)

3D Structure for NP0316914 (3,15-dihydroxy-16-[5-hydroxy-8-(3-hydroxy-4,6-dimethyloct-6-en-2-yl)-10-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-14-methylheptadeca-4,6,8,10,12-pentaenoic acid)