NP-MRD: Showing NP-Card for 6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+ (NP0035679)

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Record Information

Version

2.0

Created at

2021-06-20 19:03:28 UTC

Updated at

2021-06-30 00:06:50 UTC

NP-MRD ID

NP0035679

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+

Provided By

JEOL Database JEOL Logo

Description

6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+ is found in Pimelea elongata and Pimelea simplex. 6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+ was first documented in 2010 (Hayes, P. Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121033D          

 92 96  0  0  0  0            999 V2000
   10.9796    5.5945   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477    5.3445   -5.8827 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5460    6.0473   -4.9656 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0950    5.9216   -5.4389 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5620    4.4879   -5.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0782    4.4366   -5.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5432    3.0033   -5.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0575    2.9557   -6.0928 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4906    1.5337   -6.1584 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    0.8454   -4.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.5347   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.1362   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.4469   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -1.1324   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.4510   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.3370   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -1.9821    0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9799   -1.0852    1.9389 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2147   -0.2184    2.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767    1.0778    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.9918    2.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2558   -0.5701    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.6182    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5830    0.7888    3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    0.8625    5.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    2.0296    6.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.5326    5.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.8591    6.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.5091    4.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -1.9167    4.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -2.7011    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1865   -3.5301    5.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.5872    3.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2145   -4.8916    3.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4113   -5.8133    4.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -2.8790    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -3.4600    2.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3306   -2.5415    2.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264   -2.7786    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2003   -3.5171    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329   -4.2461    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -4.2555   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425    5.2230   -4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159    6.6633   -5.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803    5.0810   -6.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669    4.2644   -5.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    5.7020   -6.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    5.6523   -3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965    7.1142   -4.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    6.3179   -6.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    6.5562   -4.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    4.0757   -4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.8544   -6.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    5.0625   -5.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    4.8529   -6.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    2.5929   -4.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    2.3782   -6.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    3.4230   -7.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.5531   -5.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.5839   -6.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.9261   -6.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.5814   -4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.7938   -4.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.3915   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.2151   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.6751    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.4460    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.0695    3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.6281    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    1.7471    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    0.8754    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -1.1843    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.6776    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.6625    3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.0144    6.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    2.0249    6.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    2.9691    5.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -2.5828    5.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -2.3475    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -2.9864    6.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -4.7522    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -5.3408    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -5.3575    5.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -4.3740    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -2.8553    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -2.7758   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.7666    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -4.3391    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -5.2556    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -3.7788   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -4.3034   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -5.2795   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 38 37  1  0  0  0  0
 27 28  2  0  0  0  0
 11 10  2  0  0  0  0
 25 26  1  0  0  0  0
 39 17  1  0  0  0  0
 40 39  1  0  0  0  0
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 29 31  1  0  0  0  0
 16 14  1  0  0  0  0
 37 33  1  0  0  0  0
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 33 34  1  1  0  0  0
 13 12  2  0  0  0  0
 34 35  1  0  0  0  0
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 12 11  1  0  0  0  0
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M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   10.9796    5.5945   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477    5.3445   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    6.0473   -4.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    5.9216   -5.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    4.4879   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    4.4366   -5.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    3.0033   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.9557   -6.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    1.5337   -6.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.8454   -4.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.5347   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.1362   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.4469   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -1.1324   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.4510   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.3370   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -1.9821    0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9799   -1.0852    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.2184    2.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767    1.0778    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.9918    2.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2558   -0.5701    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.6182    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5830    0.7888    3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    0.8625    5.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    2.0296    6.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1817   -1.9167    4.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2145   -4.8916    3.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -5.8133    4.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5264   -2.7786    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2003   -3.5171    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9197   -4.2555   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425    5.2230   -4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159    6.6633   -5.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803    5.0810   -6.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669    4.2644   -5.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    5.7020   -6.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    5.6523   -3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965    7.1142   -4.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    6.3179   -6.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    6.5562   -4.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    4.0757   -4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.8544   -6.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121033D          

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M  END
> <DATABASE_ID>
NP0035679

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])[C@@](OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14+,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1

> <INCHI_KEY>
BRIOQTDLFXBKFB-UKGZJNQESA-N

> <FORMULA>
C34H50O8

> <MOLECULAR_WEIGHT>
586.766

> <EXACT_MASS>
586.35056857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
67.42359177806453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl (2E,4E)-tetradeca-2,4-dienoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.765163596000001

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.243593796947774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644878485546366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149657119662537

> <JCHEM_POLAR_SURFACE_AREA>
136.82

> <JCHEM_REFRACTIVITY>
160.59820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl (2E,4E)-tetradeca-2,4-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
   10.9796    5.5945   -5.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477    5.3445   -5.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    6.0473   -4.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0950    5.9216   -5.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    4.4879   -5.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    4.4366   -5.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432    3.0033   -5.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    2.9557   -6.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    1.5337   -6.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    0.8454   -4.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    0.5347   -4.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -0.1362   -2.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718   -0.4469   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -1.1324   -0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514   -1.4510   -0.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.3370   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -1.9821    0.7512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9799   -1.0852    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -0.2184    2.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1767    1.0778    1.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5960   -0.9918    2.2312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2558   -0.5701    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5977   -0.6182    3.3714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5830    0.7888    3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892    0.8625    5.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    2.0296    6.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.5326    5.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480   -0.8591    6.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5147   -1.5091    4.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1817   -1.9167    4.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4840   -2.7011    4.5979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1865   -3.5301    5.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.5872    3.3587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2145   -4.8916    3.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4113   -5.8133    4.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8195   -2.8790    2.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5189   -3.4600    2.1659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3306   -2.5415    2.1206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5264   -2.7786    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2003   -3.5171    0.7786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6329   -4.2461    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197   -4.2555   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425    5.2230   -4.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2159    6.6633   -5.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6803    5.0810   -6.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3669    4.2644   -5.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4260    5.7020   -6.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    5.6523   -3.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7965    7.1142   -4.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0049    6.3179   -6.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4710    6.5562   -4.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    4.0757   -4.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1263    3.8544   -6.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033    5.0625   -5.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    4.8529   -6.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6950    2.5929   -4.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    2.3782   -6.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210    3.4230   -7.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    3.5531   -5.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    1.5839   -6.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    0.9261   -6.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    0.5814   -4.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.7938   -4.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -0.3915   -2.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -0.2151   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -1.6751    2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.4460    1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    0.0695    3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492    1.6281    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0039    1.7471    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184    0.8754    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -1.1843    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.6776    2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    1.6625    3.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    2.0144    6.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9086    2.0249    6.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8339    2.9691    5.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   -2.5828    5.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   -2.3475    4.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033   -2.9864    6.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1627   -4.7522    4.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4404   -5.3408    2.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840   -5.3575    5.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -4.3740    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133   -2.8553    2.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1622   -2.7758   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.7666    2.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537   -4.3391    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -5.2556    2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -3.7788   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -4.3034   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -5.2795   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0
 27 29  1  0
 38 37  1  0
 27 28  2  0
 11 10  2  0
 25 26  1  0
 39 17  1  0
 40 39  1  0
 17 40  1  0
 29 31  1  0
 16 14  1  0
 37 33  1  0
 31 33  1  0
 40 41  1  1
 21 38  1  0
 40 42  1  0
 10  9  1  0
 33 34  1  1
 13 12  2  0
 34 35  1  0
  9  8  1  0
 38 85  1  1
 29 30  1  1
 21 19  1  0
 19 20  1  0
 17 16  1  6
 38 39  1  0
 39 86  1  6
 17 18  1  0
 21 22  1  6
 18 19  1  0
 23 73  1  6
 29 23  1  0
 33 36  1  0
 37 36  1  0
  8  7  1  0
 31 32  1  0
 12 11  1  0
  7  6  1  0
 14 15  2  0
  6  5  1  0
 23 21  1  0
  5  4  1  0
 14 13  1  0
  4  3  1  0
 23 24  1  0
  3  2  1  0
 24 25  2  0
  2  1  1  0
 13 65  1  0
 12 64  1  0
 11 63  1  0
 10 62  1  0
  9 60  1  0
  9 61  1  0
  8 58  1  0
  8 59  1  0
  7 56  1  0
  7 57  1  0
 37 84  1  6
 31 79  1  1
 18 66  1  0
 18 67  1  0
 19 68  1  1
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 41 87  1  0
 41 88  1  0
 41 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 30 78  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 22 72  1  0
 32 80  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  0
  5 53  1  0
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  2 46  1  0
  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      10.980   5.595  -5.434  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.548   5.345  -5.883  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.546   6.047  -4.966  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.095   5.922  -5.439  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.562   4.488  -5.393  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.078   4.437  -5.764  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.543   3.003  -5.723  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.058   2.956  -6.093  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.491   1.534  -6.158  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.451   0.845  -4.822  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.317   0.535  -4.178  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.304  -0.136  -2.898  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.172  -0.447  -2.252  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.230  -1.132  -0.944  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.251  -1.451  -0.358  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.048  -1.337  -0.528  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.246  -1.982   0.751  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.980  -1.085   1.939  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.215  -0.218   2.316  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.177   1.078   1.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.596  -0.992   2.231  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.256  -0.570   1.007  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.598  -0.618   3.371  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.583   0.789   3.933  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.789   0.863   5.253  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.930   2.030   6.148  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.908  -0.533   5.712  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.248  -0.859   6.842  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.515  -1.509   4.618  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.182  -1.917   4.948  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.484  -2.701   4.598  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.186  -3.530   5.747  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.469  -3.587   3.359  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.215  -4.892   3.504  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.411  -5.813   4.230  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.819  -2.879   2.143  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.519  -3.460   2.166  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.331  -2.542   2.121  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.526  -2.779   0.853  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.200  -3.517   0.779  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.633  -4.246   1.972  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.920  -4.255  -0.514  0.00  0.00           C+0
HETATM   43  H   UNK     0      11.143   5.223  -4.417  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.216   6.663  -5.452  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.680   5.081  -6.100  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.367   4.264  -5.888  0.00  0.00           H+0
HETATM   47  H   UNK     0       9.426   5.702  -6.912  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.636   5.652  -3.946  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.797   7.114  -4.913  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.005   6.318  -6.458  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.471   6.556  -4.797  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.702   4.076  -4.386  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.126   3.854  -6.086  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.503   5.063  -5.071  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.938   4.853  -6.769  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.695   2.593  -4.718  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.115   2.378  -6.420  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.921   3.423  -7.076  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.479   3.553  -5.377  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.481   1.584  -6.585  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.087   0.926  -6.850  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.413   0.581  -4.386  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.357   0.794  -4.621  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.267  -0.392  -2.456  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.810  -0.215  -2.646  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.699  -1.675   2.817  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.110  -0.446   1.749  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.043   0.070   3.362  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.249   1.628   1.682  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.004   1.747   1.731  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.218   0.875   0.413  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.997  -1.184   0.849  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.616  -0.678   2.958  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.516   1.663   3.298  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.156   2.014   6.922  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.909   2.025   6.637  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.834   2.969   5.594  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.271  -2.583   5.660  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.516  -2.348   4.727  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.403  -2.986   6.537  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.163  -4.752   4.034  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.440  -5.341   2.531  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.184  -5.357   5.067  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.345  -4.374   1.605  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.713  -2.855   2.962  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.162  -2.776  -0.029  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.825  -3.767   2.933  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.454  -4.339   1.869  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.055  -5.256   2.028  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.391  -3.779  -1.380  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.159  -4.303  -0.698  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.304  -5.279  -0.457  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    4    2   48   49                                             
CONECT    4    5    3   50   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   54   55                                             
CONECT    7    8    6   56   57                                             
CONECT    8    9    7   58   59                                             
CONECT    9   10    8   60   61                                             
CONECT   10   11    9   62                                                  
CONECT   11   10   12   63                                                  
CONECT   12   13   11   64                                                  
CONECT   13   12   14   65                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   39   40   16   18                                             
CONECT   18   17   19   66   67                                             
CONECT   19   21   20   18   68                                             
CONECT   20   19   69   70   71                                             
CONECT   21   38   19   22   23                                             
CONECT   22   21   72                                                       
CONECT   23   73   29   21   24                                             
CONECT   24   23   25   74                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25   75   76   77                                             
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   31   30   23                                             
CONECT   30   29   78                                                       
CONECT   31   29   33   32   79                                             
CONECT   32   31   80                                                       
CONECT   33   37   31   34   36                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   83                                                       
CONECT   36   33   37                                                       
CONECT   37   38   33   36   84                                             
CONECT   38   37   21   85   39                                             
CONECT   39   17   40   38   86                                             
CONECT   40   39   17   41   42                                             
CONECT   41   40   87   88   89                                             
CONECT   42   40   90   91   92                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  192    0
END

RDKit          3D

92 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₈

Average Mass

586.7660 Da

Monoisotopic Mass

586.35057 Da

IUPAC Name

(1R,2S,4R,5S,6S,10S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0^{2,4}.0^{6,10}.0^{14,16}]hexadec-8-en-14-yl (2E,4E)-tetradeca-2,4-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])[C@@](OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1(O[H])[C@]1([H])C([H])=C(C(=O)[C@@]1(O[H])[C@]2([H])O[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-24(36)41-32-19-22(3)33(39)23-18-21(2)27(37)34(23,40)29(38)31(20-35)28(42-31)25(33)26(32)30(32,4)5/h14-18,22-23,25-26,28-29,35,38-40H,6-13,19-20H2,1-5H3/b15-14+,17-16+/t22-,23+,25-,26-,28+,29-,31+,32+,33+,34-/m1/s1

InChI Key

BRIOQTDLFXBKFB-UKGZJNQESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 750 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pimelea elongata	JEOL database	Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010)
Pimelea simplex	LOTUS Database	35616633

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	5.04	ALOGPS
logP	4.77	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	160.6 m³·mol⁻¹	ChemAxon
Polarizability	67.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Hayes, P. Y., et al. (2010). Hayes, P. Y., et al, J. Nat. Prod. 73, 1907 (2010). J. Nat. Prod..

Showing NP-Card for 6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+ (NP0035679)

MOL for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

3D MOL for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

3D SDF for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

3D-SDF for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

PDB for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

3D PDB for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

SMILES for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

INCHI for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

Structure for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)

3D Structure for NP0035679 (6alpha,7alpha-epoxy-4beta,5beta,9alpha,20-tetrahydroxy-13alpha-(2E,4E)-te+)