NP-MRD: Showing NP-Card for (7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid (NP0330658)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 16:13:13 UTC

Updated at

2022-09-12 16:13:14 UTC

NP-MRD ID

NP0330658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid

Description

Teromycin 2 belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. (7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid is found in Streptomyces axinellae. Based on a literature review very few articles have been published on Teromycin 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218132D          

 64 70  0  0  0  0            999 V2000
   14.8090    5.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7863    4.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0380    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8841    2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    0.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    0.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    2.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295    4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522    5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.4962    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  4  0  0  0
 51 53  1  0  0  0  0
 22 53  1  0  0  0  0
 27 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  2  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 11 59  1  0  0  0  0
 59 60  1  0  0  0  0
  7 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  2  0  0  0  0
  3 64  1  0  0  0  0
M  END

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
   13.5817    1.7520    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7135    1.8398   -1.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5742    1.0509   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7121    1.1267   -2.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5658    0.3337   -2.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    0.4645   -3.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2645   -0.5413   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0594   -1.3840   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386   -2.5200   -1.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924   -0.9100   -0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   -1.6912   -0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6471   -1.0063   -1.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7697   -1.3831   -2.8648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   -1.2936   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615   -0.9777    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8385   -1.0977    0.6816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    0.1009    1.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1678   -0.2002    2.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.6079    3.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151    1.1865    4.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.7866    2.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.1261    1.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1897    0.5839    0.5181 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1101    2.0945    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    2.7029    0.2052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2418    4.0685    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.9836    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3848    2.5805   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033    3.0224   -1.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616    2.8051   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    2.7699    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1905    1.6587    1.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4445    1.4425    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155    2.6349    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    0.2959    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1284   -0.4041   -0.6908 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4226    0.4781   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3864   -0.6889   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8746   -1.8513   -1.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1345   -2.0106   -2.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7650   -1.0263   -2.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6144   -3.2833   -2.7594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2181   -3.0558   -1.2311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5249   -4.3410   -1.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280   -2.7630   -1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -1.6162   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3142   -2.3745    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -1.7455    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956   -1.8049    2.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3418   -1.0543    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -0.3336    0.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.2749    2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.4706    0.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0395    0.1869   -1.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -1.3749   -0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -1.5184   -2.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -2.0170    1.1129 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4012   -3.2555    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3817   -2.0110    0.8245 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8953   -3.2952    1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414   -0.6128   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8178   -1.5037    0.8110 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5540   -1.7303    1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742    0.1699   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3360    2.5780    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0355    0.7521    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447    1.8420    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    1.8190   -3.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607    1.2913   -3.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194   -0.4931   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    0.8156   -4.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347   -2.6584   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    0.1071   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -2.2345   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329   -0.5047   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8014   -1.7006   -3.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    0.0104    0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.8717    1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    0.0037    3.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -1.2616    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.5101    5.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    2.1398    4.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.5035    4.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    1.3775    2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768   -0.9904    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    0.2108   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.4525   -0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.4121    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    3.0429   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    4.4439    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    4.8096    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    3.8583    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    2.2812    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2803    4.1400   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062    2.6958   -2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9293    2.6133   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3956    3.0612   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.8600    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8146    3.7626    1.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315    0.8738    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    2.1155    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2408    3.2661    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2285    3.2675   -0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4456    2.2932    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -0.1690    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.5183   -1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5239    0.0442   -2.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9517    1.4474   -1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9400    0.1638   -1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5108   -3.6172   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3220   -3.1129   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5469   -4.2073   -3.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4449   -4.8433   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6390   -5.0115   -1.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -2.3728   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0918   -3.6267   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -1.1771    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.6156   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207    0.7572   -1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -0.8773   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -1.9127    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -3.2956   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -1.3134    1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -3.3145    1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881   -1.0295    2.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033   -2.7655    2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6387   -1.5964    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    0.0853    0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  2  0
 39 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  1
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 55  1  0
 55 56  2  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  6
 39 40  1  0
 40 42  1  0
 40 41  2  0
 15 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
  7 61  1  0
 61 62  1  0
 62 63  1  0
 61 64  2  0
 64  3  1  0
 59 11  1  0
 23 17  1  0
 53 27  1  0
 53 22  1  0
 46 36  1  0
 55 46  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  4 68  1  0
  6 69  1  0
  6 70  1  0
  6 71  1  0
 11 72  1  6
 12 73  1  6
 13 74  1  0
 13 75  1  0
 13 76  1  0
 15 77  1  6
 17 78  1  1
 18 79  1  0
 18 80  1  0
 20 81  1  0
 20 82  1  0
 20 83  1  0
 21 84  1  0
 22 85  1  1
 23 86  1  6
 24 87  1  0
 24 88  1  0
 25 89  1  6
 26 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  1
 29 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 34102  1  0
 34103  1  0
 34104  1  0
 35105  1  0
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 43111  1  1
 44112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 52117  1  0
 54118  1  0
 54119  1  0
 54120  1  0
 42110  1  0
 57121  1  1
 58122  1  0
 59123  1  1
 60124  1  0
 63125  1  0
 63126  1  0
 63127  1  0
 64128  1  0
M  END


  Mrv1652309122218132D          

 64 70  0  0  0  0            999 V2000
   14.8090    5.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7863    4.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0607    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0380    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3125    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2898    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8841    2.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1812    3.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8614    2.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1359    1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1132    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8160    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876    0.4513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9585    0.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2603    0.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3255    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    2.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    1.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    1.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    0.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7054   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9490   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9241   -1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7499    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    0.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5234    0.9071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    1.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    2.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746    2.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    2.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    2.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    3.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    2.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0910    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4743    1.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    2.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4557    2.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295    4.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9522    5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.4962    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  4  0  0  0
 51 53  1  0  0  0  0
 22 53  1  0  0  0  0
 27 53  1  0  0  0  0
 53 54  1  0  0  0  0
 50 55  1  0  0  0  0
 46 55  1  0  0  0  0
 55 56  2  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 11 59  1  0  0  0  0
 59 60  1  0  0  0  0
  7 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  2  0  0  0  0
  3 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OC2C(C)OC(OC3CC(C)=CC4C3CC(C)C3\C(C)=C/CC\C(C)=C/C5(C)C=C(C(C)CC55OC(=O)C(C5=O)=C(O)C43C)C(O)=O)C(O)C2O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37?

> <INCHI_KEY>
KSVIKYZPJPUMOT-FAXDJISESA-N

> <FORMULA>
C50H64O14

> <MOLECULAR_WEIGHT>
889.048

> <EXACT_MASS>
888.429606741

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
97.81552202901099

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7Z,11Z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid

> <JCHEM_LOGP>
7.471361697999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3422067605453325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4505280284428106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6915662404190517

> <JCHEM_POLAR_SURFACE_AREA>
204.57999999999993

> <JCHEM_REFRACTIVITY>
238.5497000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7Z,11Z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      27.626   9.879   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      27.587   8.339   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      26.234   7.603   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.195   6.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.842   5.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.803   3.789   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.529   6.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.176   5.396   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.862   6.200   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      22.137   3.856   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.784   3.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.745   1.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.058   0.777   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.392   0.845   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.078   1.649   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.725   0.913   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.419   1.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.541   3.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.272   4.268   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.994   5.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.882   3.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.760   2.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.029   1.198   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.907  -0.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.517  -1.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.906  -2.557   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.248  -0.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.314  -1.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.533  -2.977   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.898  -2.067   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.325  -2.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.957  -1.204   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.133   0.177   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.277  -1.282   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.271   1.995   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.006   2.217   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.486   1.239   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.985   1.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.359   1.726   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.542   1.449   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.514   0.102   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.941   1.654   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.131   3.286   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.770   4.237   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.366   4.251   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.918   3.809   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.404   5.335   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.962   5.459   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.216   7.116   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.586   4.022   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.667   2.847   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.479   4.515   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.370   1.408   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.859   3.052   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.352   3.097   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.157   1.681   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      18.117   3.188   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.804   3.992   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      19.470   3.924   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      19.509   5.464   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.568   7.671   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      22.254   8.475   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      22.293  10.014   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.921   8.407   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   61                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   53                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   53                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   46                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   36   47   55                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   22   27   54                                             
CONECT   54   53                                                            
CONECT   55   50   46   56                                                  
CONECT   56   55                                                            
CONECT   57   15   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   11   60                                                  
CONECT   60   59                                                            
CONECT   61    7   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61    3                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₄O₁₄

Average Mass

889.0480 Da

Monoisotopic Mass

888.42961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OC2C(C)OC(OC3CC(C)=CC4C3CC(C)C3\C(C)=C/CC\C(C)=C/C5(C)C=C(C(C)CC55OC(=O)C(C5=O)=C(O)C43C)C(O)=O)C(O)C2O)C(OC)=C1

InChI Identifier

InChI=1S/C50H64O14/c1-23-13-12-14-25(3)38-27(5)18-31-33(49(38,9)42(53)37-43(54)50(64-46(37)58)21-28(6)32(44(55)56)22-48(50,8)20-23)15-24(2)16-34(31)62-47-40(52)39(51)41(29(7)61-47)63-45(57)36-26(4)17-30(59-10)19-35(36)60-11/h14-15,17,19-20,22,27-29,31,33-34,38-41,47,51-53H,12-13,16,18,21H2,1-11H3,(H,55,56)/b23-20-,25-14-,42-37?

InChI Key

KSVIKYZPJPUMOT-FAXDJISESA-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
Streptomyces axinellae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Macrolide
Hexose monosaccharide
P-methoxybenzoic acid or derivatives
O-methoxybenzoic acid or derivatives
O-glycosyl compound
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Benzoyl
Anisole
Toluene
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Gamma butyrolactone
3-furanone
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Enol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

139588551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid (NP0330658)

MOL for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

3D MOL for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

3D SDF for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

3D-SDF for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

PDB for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

3D PDB for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

SMILES for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

INCHI for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

Structure for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)

3D Structure for NP0330658 ((7z,11z)-17-{[5-(2,4-dimethoxy-6-methylbenzoyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-23-hydroxy-3,6,8,12,14,19,22-heptamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0¹,⁶.0¹³,²².0¹⁶,²¹]heptacosa-4,7,11,19,23-pentaene-4-carboxylic acid)