NP-MRD: Showing NP-Card for [2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid (NP0214199)

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Record Information

Version

2.0

Created at

2022-09-05 13:25:52 UTC

Updated at

2022-09-05 13:25:52 UTC

NP-MRD ID

NP0214199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid

Description

[2-(2,4-Dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonic 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. [2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid is found in Prorocentrum hoffmannianum. [2-(2,4-Dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504492D          

 60 61  0  0  0  0            999 V2000
   -6.9377   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -6.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -4.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -4.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -5.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -4.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364   -4.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2070   -2.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -1.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649   -2.2945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -3.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774   -1.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7793   -2.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359   -3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -3.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -3.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -4.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2233   -6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -7.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080   -7.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6203   -8.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4431   -8.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1802   -9.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9438   -8.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5960   -9.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3596   -8.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0119   -9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9006  -10.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7755   -9.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8868   -8.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2346   -7.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3459   -6.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6936   -6.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8050   -5.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9300   -6.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8187   -7.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2778   -6.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5142   -6.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8619   -6.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9732   -5.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0983   -6.3561    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
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 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
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 56 54  1  4  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 38 60  1  0  0  0  0
M  END

     RDKit          3D

130131  0  0  0  0  0  0  0  0999 V2000
    3.2512   -1.9956    1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3842   -0.6987    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    0.1688    2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804   -0.6193    2.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -1.2898    4.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408   -0.7583    2.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -0.2411    1.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.4206    0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    0.5427    1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9158    0.9095    0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2665    1.7479   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.2930    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383   -0.1864   -0.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6905    0.4053   -1.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    1.7189   -2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9006    2.3779   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1970    2.6248   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2788    2.2392   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6027    2.4064   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.2665   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0148    2.1914   -1.1039 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5541    3.4979   -1.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8078    1.7220    0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7299    0.4578    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8363   -0.6915   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4683   -1.2675   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8375   -1.4130   -0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418   -2.2706    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026   -1.3747    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -0.0266    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.9427    2.1676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.3109    0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    0.0039    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.8635    0.7414 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1043   -1.7926    1.6644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263   -1.4270   -0.5861 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0087   -0.3405   -1.4315 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -2.3820   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6470   -1.7470   -1.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1514   -1.3598   -0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427   -1.0917   -0.1748 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8126   -0.3302    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1688    0.1291    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1334   -0.8504    1.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5847    1.3861    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6468    2.5287    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0919    3.6951    0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0461    1.3798   -4.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8215    0.6682   -2.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    2.9374   -2.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8289   -1.8828   -2.4512 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6855   -1.4680   -3.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6385   -2.6944   -2.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0570   -3.3728   -3.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099   -2.6935    1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -2.4298    2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    0.9053    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957    0.7727    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.3031    4.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1641   -2.2794    4.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -0.6159    5.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -1.3872    3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -1.1355    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880   -0.0842   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6381    1.4648    2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -0.0606    2.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    1.6508    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575    2.4851    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1305   -1.2854   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -0.3207   -2.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    0.5445   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2379    1.5451   -2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7204    2.4264   -2.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4798    3.1270    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2819    2.9970   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1439    1.2111   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5805    3.3971   -0.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6806    1.6599   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0214199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C=C(C)CC(=C)CC(O)C(O)CC1OC(CC(O)CCO)C(OS(O)(=O)=O)C(O)C1O)CC1CCC=CCCCC(O)C=CCCC(O)C(O)C=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O17S/c1-26(19-27(2)23-35(49)36(50)25-37-40(52)41(53)42(59-60(54,55)56)38(58-37)24-30(45)17-18-43)20-31(46)21-28(3)22-32-13-8-6-4-5-7-11-29(44)12-9-10-14-33(47)34(48)15-16-39(51)57-32/h4,6,9,12,15-16,20,28-38,40-50,52-53H,2,5,7-8,10-11,13-14,17-19,21-25H2,1,3H3,(H,54,55,56)

> <INCHI_KEY>
ZLGBCMITYMUWJS-UHFFFAOYSA-N

> <FORMULA>
C42H70O17S

> <MOLECULAR_WEIGHT>
879.07

> <EXACT_MASS>
878.433371968

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.99372934650484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-1.019511632891792

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68413636921056

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7351137854581173

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7559290956675078

> <JCHEM_POLAR_SURFACE_AREA>
301.42999999999995

> <JCHEM_REFRACTIVITY>
224.6873

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonic 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     -12.950 -10.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.617 -11.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.283 -10.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.283  -8.903   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -11.617  -8.133   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.949  -8.133   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.616  -8.903   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.616 -10.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.282  -8.133   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.282  -6.593   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.616  -5.823   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.948  -5.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.615  -6.593   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.615  -8.133   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.281  -5.823   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.281  -4.283   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.947  -6.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.386  -5.823   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.386  -4.283   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.720  -3.513   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.720  -1.973   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.054  -1.203   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.387  -1.973   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.054   0.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.387   1.107   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.387   2.647   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.054  -4.283   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.387  -3.513   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       5.721  -4.283   0.000  0.00  0.00           S+0
HETATM   30  O   UNK     0       4.951  -5.617   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.491  -2.949   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.055  -5.053   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.054  -5.823   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.387  -6.593   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.720  -6.593   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.720  -8.133   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -11.617 -12.753   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.950 -13.523   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.775 -14.518   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.358 -15.943   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.894 -15.829   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -15.270 -16.802   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -16.695 -16.219   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.913 -17.162   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -19.338 -16.579   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -20.556 -17.522   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -20.348 -19.048   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -21.981 -16.939   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -22.189 -15.413   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.971 -14.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -21.179 -12.945   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.961 -12.002   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -20.169 -10.476   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -18.536 -12.585   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -18.328 -14.111   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -17.318 -11.642   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.893 -12.225   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -14.676 -11.282   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -14.883  -9.756   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -13.250 -11.865   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   18   36                                                  
CONECT   36   35                                                            
CONECT   37    2   38                                                       
CONECT   38   37   39   60                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   38                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

View in JSmol

Synonyms

Value	Source
[2-(2,4-Dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonate	Generator
[2-(2,4-Dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulphonate	Generator
[2-(2,4-Dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₄₂H₇₀O₁₇S

Average Mass

879.0700 Da

Monoisotopic Mass

878.43337 Da

IUPAC Name

[2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-{2,3,9-trihydroxy-7-methyl-5-methylidene-11-[(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)methyl]dodec-7-en-1-yl}oxan-3-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CC(O)C=C(C)CC(=C)CC(O)C(O)CC1OC(CC(O)CCO)C(OS(O)(=O)=O)C(O)C1O)CC1CCC=CCCCC(O)C=CCCC(O)C(O)C=CC(=O)O1

InChI Identifier

InChI=1S/C42H70O17S/c1-26(19-27(2)23-35(49)36(50)25-37-40(52)41(53)42(59-60(54,55)56)38(58-37)24-30(45)17-18-43)20-31(46)21-28(3)22-32-13-8-6-4-5-7-11-29(44)12-9-10-14-33(47)34(48)15-16-39(51)57-32/h4,6,9,12,15-16,20,28-38,40-50,52-53H,2,5,7-8,10-11,13-14,17-19,21-25H2,1,3H3,(H,54,55,56)

InChI Key

ZLGBCMITYMUWJS-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
Prorocentrum hoffmannianum	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
C-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.29	ALOGPS
logP	-1	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.43 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	224.69 m³·mol⁻¹	ChemAxon
Polarizability	92.99 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

73808098

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid (NP0214199)

MOL for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

3D MOL for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

3D SDF for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

3D-SDF for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

PDB for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

3D PDB for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

SMILES for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

INCHI for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

Structure for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)

3D Structure for NP0214199 ([2-(2,4-dihydroxybutyl)-4,5-dihydroxy-6-[2,3,9-trihydroxy-7,11-dimethyl-5-methylidene-12-(10,15,16-trihydroxy-19-oxo-1-oxacyclononadeca-5,11,17-trien-2-yl)dodec-7-en-1-yl]oxan-3-yl]oxidanesulfonic acid)