NP-MRD: Showing NP-Card for 6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid (NP0285697)

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Record Information

Version

2.0

Created at

2022-09-09 13:58:47 UTC

Updated at

2022-09-09 13:58:47 UTC

NP-MRD ID

NP0285697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

Description

6-Methyl-8-[(4Z)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]Nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid is found in Sorangium cellulosum. 6-Methyl-8-[(4Z)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]Nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513172D          

 59 62  0  0  0  0            999 V2000
    2.3012   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736   -0.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    0.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.7371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282   -2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9086   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070    2.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6062    3.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    3.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    4.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4625    5.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    4.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    5.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    6.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    6.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068    5.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    6.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    4.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    4.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    4.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622    3.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1095    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865    2.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824    2.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2975    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8639    3.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    4.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8700    1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6928    1.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9068    0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7403   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3944   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8885   -1.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2510   -2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5113   -2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8631   -3.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -3.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  2  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 45  1  0  0  0  0
 45 46  2  0  0  0  0
 47 45  1  4  0  0  0
 47 48  2  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 15 58  1  0  0  0  0
 33 59  1  0  0  0  0
 27 59  1  0  0  0  0
M  END

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    5.8636   -0.1767    2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    0.5307    1.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4069    1.6098    0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    2.2722    1.0482 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5583    3.6617    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    2.3916   -0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    1.1195   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    0.1207   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461   -1.1454   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5791   -2.1175   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0922   -2.7452    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915   -2.3096   -0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115   -0.0818    1.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8210   -1.4031    0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771   -1.7821   -0.3076 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8971   -0.7556   -1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    0.4700   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727    0.6181    0.2569 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4624    1.9525    0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    2.3106    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152    3.1959    2.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    1.6904    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206    1.4811   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4548    1.9617   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    3.1987   -1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    4.4010   -1.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854    4.5164   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.7791   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267    3.0504   -2.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    3.8113   -0.1257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5252    5.0754    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    4.9008    1.3758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2099    6.0588    1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3567    3.7605    1.0653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4777    4.3236    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6934    2.5903    0.4064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4666    2.2581   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    1.0439   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.1406   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2895   -1.3058   -0.4874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0526   -1.6619    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7907   -2.9921   -0.2408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6479   -3.8707    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9507   -3.2206    1.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9134   -2.5748    2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4036   -2.2219   -0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5608   -1.4477    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619   -3.3849   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1549   -3.8176    1.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6647   -5.6901   -0.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -4.1130   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -4.7479   -2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1918   -0.6432    3.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    0.5192    3.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3881   -1.0243    2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7207    2.1176    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.6956    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418    3.5399    2.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    4.2007    1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547    4.1493    1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    2.8391   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    3.1051   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7243    0.6067   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1113    1.3617   -1.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615    0.5674   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1804   -0.1357    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -0.9220   -2.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -1.6038   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6062   -1.6056   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -0.1133    2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3722   -1.8561   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6279    1.2807   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.0053    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.4030    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.9019   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5589    5.3274   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    5.2343   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    3.9078    0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    5.9341    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003    5.3624   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8887    4.7689    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513172D          

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M  END
> <DATABASE_ID>
NP0285697

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCCC(O)=O)C=C(C)C1OC2CC=CCCC=CC(O)C(O)C3CC(O)C(C)C(CC=CC4OC(CC(O)C4C)C(=O)C=CC=C\C=C/C(=O)OC1C=C2)O3

> <INCHI_IDENTIFIER>
InChI=1S/C47H66O12/c1-30(17-14-15-23-44(52)53)27-31(2)47-41-26-25-34(56-47)18-10-6-5-7-12-20-36(49)46(55)43-29-38(51)33(4)40(58-43)22-16-21-39-32(3)37(50)28-42(57-39)35(48)19-11-8-9-13-24-45(54)59-41/h6,8-13,16,19-21,24-27,30,32-34,36-43,46-47,49-51,55H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,52,53)/b9-8?,10-6?,19-11?,20-12?,21-16?,24-13-,31-27?

> <INCHI_KEY>
MWWCZZDDBKWDIT-YSYXKVIPSA-N

> <FORMULA>
C47H66O12

> <MOLECULAR_WEIGHT>
823.033

> <EXACT_MASS>
822.455427565

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
90.4713373150264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-8-[(4E)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
6.142091788666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.048338008942665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.69437605207438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8914454328327555

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999997

> <JCHEM_REFRACTIVITY>
232.46330000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-8-[(4E)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.296  -1.727   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.629  -0.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.629   0.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.963   1.353   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.297   0.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.630   1.353   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.964   0.583   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.964  -0.957   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.298   1.353   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.963  -1.727   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.963  -3.267   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.297  -4.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.629  -4.037   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.281  -3.243   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.853  -3.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.696  -2.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.797  -1.409   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.170   0.045   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.117   1.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.039   3.163   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.386   4.680   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.132   6.068   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.171   7.263   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.157   8.421   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.507   8.145   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.730   9.475   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.958   8.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.822  10.455   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.051  11.397   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.860  12.925   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.479  10.782   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.692  11.732   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.737   9.229   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.284   8.798   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.780   8.285   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.063   7.373   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.271   6.344   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.228   4.768   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.527   3.874   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.899   4.644   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.986   6.197   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.355   6.901   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.679   7.027   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.767   8.565   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.691   2.282   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.226   2.394   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.759   0.705   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.448  -0.833   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.803  -2.269   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.858  -3.543   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.668  -4.584   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.288  -5.352   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.781  -5.840   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.078  -7.352   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       7.200  -5.959   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.644  -5.596   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.265  -6.345   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.915  -5.514   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       6.443   8.323   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   56                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   58                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   59                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   59                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   37   44                                                  
CONECT   44   43                                                            
CONECT   45   39   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   13   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   15                                                       
CONECT   59   33   27                                                       
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

View in JSmol

Synonyms

Value	Source
6-Methyl-8-[(4Z)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1,.1,]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoate	Generator
6-Methyl-8-[(4Z)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoate	Generator

Chemical Formula

C₄₇H₆₆O₁₂

Average Mass

823.0330 Da

Monoisotopic Mass

822.45543 Da

IUPAC Name

6-methyl-8-[(4E)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

Traditional Name

6-methyl-8-[(4E)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid

CAS Registry Number

Not Available

SMILES

CC(CCCCC(O)=O)C=C(C)C1OC2CC=CCCC=CC(O)C(O)C3CC(O)C(C)C(CC=CC4OC(CC(O)C4C)C(=O)C=CC=C\C=C/C(=O)OC1C=C2)O3

InChI Identifier

InChI=1S/C47H66O12/c1-30(17-14-15-23-44(52)53)27-31(2)47-41-26-25-34(56-47)18-10-6-5-7-12-20-36(49)46(55)43-29-38(51)33(4)40(58-43)22-16-21-39-32(3)37(50)28-42(57-39)35(48)19-11-8-9-13-24-45(54)59-41/h6,8-13,16,19-21,24-27,30,32-34,36-43,46-47,49-51,55H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,52,53)/b9-8?,10-6?,19-11?,20-12?,21-16?,24-13-,31-27?

InChI Key

MWWCZZDDBKWDIT-YSYXKVIPSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Medium-chain fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Pyran
Oxane
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
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	4.88	ALOGPS
logP	6.14	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	4.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	232.46 m³·mol⁻¹	ChemAxon
Polarizability	90.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid (NP0285697)

MOL for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

3D MOL for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

3D SDF for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

3D-SDF for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

PDB for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

3D PDB for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

SMILES for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

INCHI for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

Structure for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)

3D Structure for NP0285697 (6-methyl-8-[(4e)-13,21,24,25-tetrahydroxy-14,20-dimethyl-3,10-dioxo-2,34,38,39-tetraoxatetracyclo[31.2.2.1¹¹,¹⁵.1¹⁹,²³]nonatriaconta-4,6,8,16,26,30,36-heptaen-35-yl]non-7-enoic acid)