NP-MRD: Showing NP-Card for (2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid (NP0312981)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 10:13:33 UTC

Updated at

2022-09-11 10:13:33 UTC

NP-MRD ID

NP0312981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212132D          

 42 44  0  0  1  0            999 V2000
   10.3193    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124   -0.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0960   -0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553   -1.5543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2436   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374   -3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.5543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0764   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6033   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7467    0.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -1.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0947   -1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   -1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474   -0.7909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6230   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881   -0.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5045    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END

     RDKit          3D

 88 90  0  0  0  0  0  0  0  0999 V2000
   -3.6450    4.3695    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133    3.0502    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    2.7956    0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    1.5083   -0.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4637    0.3770    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8730   -0.6987   -0.4084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9723   -1.8827   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033   -2.4747   -1.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -1.7506   -2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0683   -0.4786   -2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542   -0.3268   -2.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.3816   -2.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -1.4993   -3.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.2770   -1.8764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -2.1372   -0.5741 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5820   -0.8759    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.1582    0.3485 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5310    0.6665    1.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    1.7521    2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    2.0864    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4751    1.4020    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    2.0775    2.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9378   -0.2440    0.1966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -1.0967   -0.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5527   -1.1446   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808   -1.5938   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4772   -0.9023    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230    0.4459   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    1.4264    0.9919 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1169    2.6648    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    1.4632    1.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    0.4631    2.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.6351    1.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821   -2.4056   -0.4761 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8292   -2.7416    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -3.4914   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   -4.6813   -1.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2947   -1.0281    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1062    0.1832   -0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9905    0.2879   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5450    1.4598    0.1049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9200    1.5243    1.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9305    4.8071    2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    5.1105    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6034    4.2727    2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    3.5976   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    1.4874   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9792   -0.3379   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -2.6971    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.7908    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -3.5467   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3388   -2.1728   -3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.4387   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    0.7042   -2.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -2.9864    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0482   -1.0841    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.4303   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.0176   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    0.0559    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    2.3798    2.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    1.7572    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138    3.1895    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.3741    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    1.8673    3.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4936   -0.7185   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029   -0.1143   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   -1.7418   -2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -2.6350    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -1.4095    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886    0.8356   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    0.4152   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    1.1341    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    2.6428   -0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    3.3451    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -3.6945    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -2.8771    1.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.9584    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -3.7216   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317   -3.2019   -2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -5.1275   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -1.9032   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185   -1.0789    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1692    0.0777   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0779    1.2541   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0566    2.2984   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0679    2.5459    1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    0.9070    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9321    1.0279    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 39  1  0
 39 40  1  0
 39 38  1  0
 38  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 33  1  0
 31 32  2  0
 24 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 41  1  0
  5  6  1  0
 34 15  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 41 85  1  6
 39 83  1  6
 40 84  1  0
 38 81  1  0
 38 82  1  0
  6 48  1  6
  7 49  1  0
  7 50  1  0
  8 51  1  0
  9 52  1  0
 10 53  1  0
 11 54  1  0
 15 55  1  1
 16 56  1  0
 16 57  1  0
 17 58  1  6
 24 65  1  6
 25 66  1  0
 25 67  1  0
 26 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  1
 30 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 22 64  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  6
M  END


  Mrv1652309112212132D          

 42 44  0  0  1  0            999 V2000
   10.3193    1.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8080    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7124   -0.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0960   -0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6553   -1.5543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2436   -2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6374   -3.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8879   -3.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0686   -3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2595   -3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -2.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0288   -3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -2.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356   -1.5543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0764   -0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6928   -0.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1044    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7107    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2795    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0885    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4277   -0.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6033   -0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -0.6589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7467    0.0715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -1.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113   -1.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0947   -1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495   -2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311   -2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310   -1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474   -0.7909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6230   -0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881   -0.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5045    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0312981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](O)C[C@@H]2C\C=C/C=C\C(=O)O[C@@H]3C[C@H](O[C@@H](C\C=C/C[C@@H](O)C(O)=O)[C@]3(C)CO)\C=C/C\C=C/C(/C)=C\[C@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H46O9/c1-22-12-6-4-7-14-25-20-30(33(3,21-34)29(41-25)16-11-10-15-26(35)32(38)39)42-31(37)17-9-5-8-13-24-19-27(36)23(2)28(18-22)40-24/h5-12,14,17-18,23-30,34-36H,4,13,15-16,19-21H2,1-3H3,(H,38,39)/b8-5-,11-10-,12-6-,14-7-,17-9-,22-18-/t23-,24+,25-,26-,27+,28-,29+,30-,33+/m1/s1

> <INCHI_KEY>
HTNDUEXVDFTKKO-KDKPEFCDSA-N

> <FORMULA>
C33H46O9

> <MOLECULAR_WEIGHT>
586.722

> <EXACT_MASS>
586.314183061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.10719828528463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4Z)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14Z,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid

> <JCHEM_LOGP>
3.368011096666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.059621860077058

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.664914627390619

> <JCHEM_PKA_STRONGEST_BASIC>
-2.817068261779479

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
164.98510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4Z)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14Z,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic 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      19.263   3.503   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.308   2.295   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.353   1.163   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.997  -0.236   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      20.713  -1.599   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.890  -2.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.121  -4.619   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.990  -5.663   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.591  -6.307   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.061  -6.487   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.551  -6.185   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.208  -5.432   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.254  -6.641   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.164  -4.300   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.520  -2.901   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.343  -1.599   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.626  -0.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.395   1.481   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.527   2.526   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.926   3.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.455   3.350   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.965   3.048   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.088  -0.174   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.265  -1.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.726  -1.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.010  -0.051   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.471   0.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.649  -1.292   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.110  -1.230   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.394   0.133   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.287  -2.532   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.252  -2.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.003  -3.895   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.981  -2.840   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.643  -3.603   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.866  -4.375   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.138  -5.243   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.351  -2.840   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.635  -1.476   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.096  -1.415   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.458  -0.174   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.742   1.189   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2                                                       
CONECT   23   17   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24   15   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38    6   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    4   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₆O₉

Average Mass

586.7220 Da

Monoisotopic Mass

586.31418 Da

IUPAC Name

(2R,4Z)-2-hydroxy-6-[(1R,4Z,6E,9S,11S,12R,13R,14Z,16Z,19E,21S,23S,24S)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1^{9,13}]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)C[C@@H]2C\C=C/C=C\C(=O)O[C@@H]3C[C@H](O[C@@H](C\C=C/C[C@@H](O)C(O)=O)[C@]3(C)CO)\C=C/C\C=C/C(/C)=C\[C@H]1O2

InChI Identifier

InChI=1S/C33H46O9/c1-22-12-6-4-7-14-25-20-30(33(3,21-34)29(41-25)16-11-10-15-26(35)32(38)39)42-31(37)17-9-5-8-13-24-19-27(36)23(2)28(18-22)40-24/h5-12,14,17-18,23-30,34-36H,4,13,15-16,19-21H2,1-3H3,(H,38,39)/b8-5-,11-10-,12-6-,14-7-,17-9-,22-18-/t23-,24+,25-,26-,27+,28-,29+,30-,33+/m1/s1

InChI Key

HTNDUEXVDFTKKO-KDKPEFCDSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.37	ChemAxon
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	164.99 m³·mol⁻¹	ChemAxon
Polarizability	63.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid (NP0312981)

MOL for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

3D MOL for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

3D SDF for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

3D-SDF for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

PDB for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

3D PDB for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

SMILES for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

INCHI for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

Structure for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)

3D Structure for NP0312981 ((2r,4z)-2-hydroxy-6-[(1r,4z,6e,9s,11s,12r,13r,14z,16z,19e,21s,23s,24s)-11-hydroxy-24-(hydroxymethyl)-12,15,24-trimethyl-3-oxo-2,22,26-trioxatricyclo[19.3.1.1⁹,¹³]hexacosa-4,6,14,16,19-pentaen-23-yl]hex-4-enoic acid)