NP-MRD: Showing NP-Card for (2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid (NP0211088)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 09:12:02 UTC

Updated at

2022-09-05 09:12:02 UTC

NP-MRD ID

NP0211088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

Description

STREVERTENE B 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. (2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid was first documented in 2011 (PMID: 21314121). Based on a literature review very few articles have been published on STREVERTENE B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052211122D          

 42 42  0  0  1  0            999 V2000
    3.3196    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0741    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0759    4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4358    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -4.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0844   -5.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5099   -4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -4.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5446   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1829   -2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0376    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4649    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    3.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8923    3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END

     RDKit          3D

 92 92  0  0  0  0  0  0  0  0999 V2000
   -6.0195   -2.1822    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -1.0564    1.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0165   -0.8847    0.8280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4996    0.2363    1.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957    0.1072    2.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541    1.3343    1.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    2.0835   -0.0173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0516    1.7381   -1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    3.5553    0.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2051    3.7794    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288    4.2851   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3342    4.9882   -1.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    5.3851   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    4.8056   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    3.5381   -2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    2.3242   -1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2274    1.9046   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    2.3692    0.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    3.4054    0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047    3.2807    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668    2.1177   -0.1172 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7822    2.4282   -1.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2762    1.1272    0.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7517    1.2267    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4252    2.0042    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    0.4228    1.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -0.2973    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1283   -1.0922    1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7815   -0.8614   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -2.3394   -0.7366 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9610   -2.7806   -1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -2.5327   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -3.8730   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590   -4.6058   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -4.6959   -0.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0163   -3.9169   -1.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -4.3481    0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -2.9054    0.6767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8007   -2.3946    1.9627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -2.6814    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -2.2019    1.2146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2818   -3.1396    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399   -1.8232   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -2.5473   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4526   -3.0211    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791   -1.3573    2.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -0.1253    0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652   -0.7681   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.9200   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.7944   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3920    2.5401   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    1.6758   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    3.8582    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    4.2787    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    2.7823    1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    4.3923    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2281    4.1553   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    5.4303   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100    6.3935   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1241    5.3697   -1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305    3.6197   -3.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    1.4920   -2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    1.1042   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    1.9498    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106    4.3770    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    4.1863    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    1.5404   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    3.4037   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    1.3285    1.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    0.5027    2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -0.4191    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602   -1.4277    1.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8742   -0.8074   -0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419   -0.3855   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079   -2.9447    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -2.2708   -2.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.4345    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952   -1.7424   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -3.7358   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818   -4.4830   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -5.6349   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -4.0980    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -5.7556   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1820   -4.4628   -2.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -4.6209    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5208   -4.9658    0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -2.3446    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -3.0567    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -3.6392   -0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -1.9463   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.9883    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7980   -3.9460    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 41  1  0
 41 42  1  0
 41 40  1  0
 40 38  1  0
 38 39  1  0
 38 37  1  0
 37 35  1  0
 35 36  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 29  1  0
 29 27  1  0
 27 28  1  0
 27 23  1  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  9  1  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
  4  3  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  6
 41 91  1  1
 42 92  1  0
 40 89  1  0
 40 90  1  0
 38 87  1  6
 39 88  1  0
 37 85  1  0
 37 86  1  0
 35 83  1  6
 36 84  1  0
 34 81  1  0
 34 82  1  0
 33 79  1  0
 33 80  1  0
 32 77  1  0
 32 78  1  0
 30 75  1  1
 31 76  1  0
 29 73  1  0
 29 74  1  0
 27 71  1  6
 28 72  1  0
 23 69  1  1
 21 67  1  6
 22 68  1  0
 20 66  1  0
 19 65  1  0
 18 64  1  0
 17 63  1  0
 16 62  1  0
 15 61  1  0
 14 60  1  0
 13 59  1  0
 12 58  1  0
 11 57  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
 26 70  1  0
M  END


  Mrv1652309052211122D          

 42 42  0  0  1  0            999 V2000
    3.3196    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069    4.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.6258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0741    3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    2.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    3.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    3.6908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0759    4.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6485    2.8856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4358    2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212    1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6139    0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865   -0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665   -1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9391   -2.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -4.4905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0844   -5.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -4.2437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5099   -4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227   -4.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.4386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5446   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -3.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701   -2.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1829   -2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    0.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0376    0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.7039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4649    1.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    3.0674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8923    3.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0211088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](C)OC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O10/c1-4-26-28(37)20-25(35)18-23(33)15-13-16-24(34)19-29(38)30(31(39)40)27(36)17-12-10-8-6-5-7-9-11-14-21(2)22(3)42-32(26)41/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1

> <INCHI_KEY>
CBRAUJSCEKZDDA-HHSBRKDXSA-N

> <FORMULA>
C32H50O10

> <MOLECULAR_WEIGHT>
594.742

> <EXACT_MASS>
594.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.81238776005559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4E,6E,8E,10E,12E,14R,15R,16R,18R,22S,24S,26S,27R)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

> <JCHEM_LOGP>
1.641806284999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.032372038834247

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.267953930672432

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720950544788649

> <JCHEM_POLAR_SURFACE_AREA>
184.98

> <JCHEM_REFRACTIVITY>
165.2901

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4E,6E,8E,10E,12E,14R,15R,16R,18R,22S,24S,26S,27R)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.197   8.732   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.666   8.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.472   6.308   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.807   4.805   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.605   7.350   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.075   6.889   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.208   7.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.411   5.387   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.880   4.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.277   4.344   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.613   2.841   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.479   1.799   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.815   0.296   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.682  -0.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.017  -2.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.884  -3.292   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.220  -4.795   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.086  -5.837   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.422  -7.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.288  -8.382   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.624  -9.885   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.819  -7.922   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.685  -8.964   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.216  -8.503   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.021 -10.467   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.483  -6.419   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.617  -5.376   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.013  -5.958   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.678  -4.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.208  -3.995   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.811  -3.413   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.475  -1.910   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.609  -0.868   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.273   0.635   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.803   1.096   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.407   1.678   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.071   3.181   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.601   3.641   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.204   4.223   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.868   5.726   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.399   6.186   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₁₀

Average Mass

594.7420 Da

Monoisotopic Mass

594.34040 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)CCC[C@@H](O)C[C@@H](O)[C@H]([C@H](O)\C=C\C=C\C=C\C=C\C=C\[C@H](C)[C@@H](C)OC1=O)C(O)=O

InChI Identifier

InChI=1S/C32H50O10/c1-4-26-28(37)20-25(35)18-23(33)15-13-16-24(34)19-29(38)30(31(39)40)27(36)17-12-10-8-6-5-7-9-11-14-21(2)22(3)42-32(26)41/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5+,9-7+,10-8+,14-11+,17-12+/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1

InChI Key

CBRAUJSCEKZDDA-HHSBRKDXSA-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

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
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
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

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

8683116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10507715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim JD, Han JW, Lee SC, Lee D, Hwang IC, Kim BS: Disease control effect of strevertenes produced by Streptomyces psammoticus against tomato fusarium wilt. J Agric Food Chem. 2011 Mar 9;59(5):1893-9. doi: 10.1021/jf1038585. Epub 2011 Feb 11. [PubMed:21314121 ]
LOTUS database [Link]

Showing NP-Card for (2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid (NP0211088)

MOL for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D MOL for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D SDF for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D-SDF for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

PDB for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D PDB for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

SMILES for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

INCHI for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

Structure for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)

3D Structure for NP0211088 ((2r,3s,4e,6e,8e,10e,12e,14r,15r,16r,18r,22s,24s,26s,27r)-27-ethyl-14,16,18,22,24,26-hexahydroxy-2,3-dimethyl-28-oxo-1-oxacyclooctacosa-4,6,8,10,12-pentaene-15-carboxylic acid)