NP-MRD: Showing NP-Card for metaseglyptorin A (NP0040253)

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Record Information

Version

2.0

Created at

2021-06-20 22:27:57 UTC

Updated at

2021-06-30 00:14:03 UTC

NP-MRD ID

NP0040253

Secondary Accession Numbers

None

Natural Product Identification

Common Name

metaseglyptorin A

Provided By

JEOL Database JEOL Logo

Description

metaseglyptorin A is found in Metasequoia glyptostroboides. metaseglyptorin A was first documented in 2011 (Dong, L.-B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100273D          

 89 92  0  0  0  0            999 V2000
    1.5870   -4.8057    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -5.3232   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -6.6221   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -4.6189   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9536   -5.4869    0.0246 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2824   -4.7413    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -4.2329   -1.9279 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7297   -3.3633   -2.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4754   -2.0113   -1.7576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7370   -1.1423   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -1.2891   -2.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0428   -2.1645   -2.3299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2443   -1.2209   -2.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6875    0.1881   -2.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136    0.3727   -3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9646    4.0232   -1.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.2706    6.4161   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    4.0062   -1.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7482    5.2637   -2.0885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702    6.2104   -1.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090    7.6343   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    8.2194   -2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    8.2102   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    3.3471   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6478    2.6356   -1.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382    2.6272   -2.2763 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5506    1.3215   -2.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7492    0.0774   -1.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7528   -0.0047   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7959   -3.8732    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8093   -3.6894    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7799    1.9751   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.6717   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6113    2.2958   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3666    3.4190   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34 14  1  0  0  0  0
  4  2  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.5870   -4.8057    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -5.3232   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -6.6221   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -4.6189   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9536   -5.4869    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 14  1  0
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 11 55  1  6
 11  9  1  0
 31 16  1  0
 14 15  1  6
 31 32  1  6
  2  1  2  3
 34 33  1  0
 34 35  1  1
 33 32  1  0
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 26 25  1  0
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M  END


  Mrv1652306212100273D          

 89 92  0  0  0  0            999 V2000
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    2.7297   -3.3633   -2.4808 C   0  0  2  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 19 18  1  0  0  0  0
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  5  6  1  0  0  0  0
 31 30  1  0  0  0  0
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  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040253

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23+,24-,25+,26+,29-,30+,31-,32+/m1/s1

> <INCHI_KEY>
XKNFVOLVUYNREE-HRYDFQDTSA-N

> <FORMULA>
C32H54O3

> <MOLECULAR_WEIGHT>
486.781

> <EXACT_MASS>
486.407295599

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
59.933691926901204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
7.462839605666669

> <ALOGPS_LOGS>
-6.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.74312246116744

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.785875621109066

> <JCHEM_PKA_STRONGEST_BASIC>
-0.724159675637626

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
143.9474

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    1.5870   -4.8057    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -5.3232   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -6.6221   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -4.6189   -0.4343 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9536   -5.4869    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2824   -4.7413    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -4.2329   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -3.3633   -2.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -2.0113   -1.7576 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7370   -1.1423   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435   -1.2891   -2.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0428   -2.1645   -2.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -1.2209   -2.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.1881   -2.4355 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7136    0.3727   -3.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.3302   -1.7334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8516    1.5999   -2.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    2.6235   -1.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    4.0232   -1.6127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6872    5.0943   -0.7127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2160    5.0626   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    4.9667    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706    6.4161   -1.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072    4.0062   -1.4881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7482    5.2637   -2.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    6.2104   -1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    7.6343   -1.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    8.2194   -2.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240    8.2102   -1.3798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534    3.3471   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.6356   -1.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7382    2.6272   -2.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5506    1.3215   -2.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    0.0774   -1.8069 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7528   -0.0047   -0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -5.2995    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -3.8732    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0789   -6.4820   -1.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1689   -7.0350   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -3.6894    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -5.8485    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -6.3742   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0642   -5.3723    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994   -4.4786   -0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9284   -5.1449   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -3.7154   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -3.9685   -2.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -3.1614   -3.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2508   -2.2243   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9775   -0.8528   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270   -0.2355   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -1.6624   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4997   -1.1399   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -2.8727   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -2.7469   -3.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647   -1.5010   -2.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -1.3057   -1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -0.3456   -4.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    0.2207   -4.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    1.3673   -4.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    0.9857   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.9751   -3.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.6717   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6321    2.6488   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113    2.2958   -0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1513    4.3255   -2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4793    5.1093   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6690    4.1657   -0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833    5.9362   -0.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    3.9858    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371    5.1460    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    5.7276    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935    6.5768   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    5.7864   -2.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    5.0012   -2.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    5.9489   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1539    3.7664    0.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.9065   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    3.4190   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0251    1.1684   -3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    1.4833   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    0.8986    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.1203    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.8495    0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 14  1  0
  4  2  1  0
  9 10  1  0
 14 13  1  0
 13 12  1  0
 11 34  1  0
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  2  3  1  0
  8  7  1  0
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  7  4  1  0
  9  8  1  0
 11 55  1  6
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 14 15  1  6
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  2  1  2  3
 34 33  1  0
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 24 30  1  0
 24 31  1  0
  4  5  1  0
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 24 25  1  6
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 12 57  1  0
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 35 88  1  0
 35 89  1  0
 30 81  1  0
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  6 46  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.587  -4.806   0.797  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.443  -5.323  -0.101  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.132  -6.622  -0.797  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.759  -4.619  -0.434  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.954  -5.487   0.025  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.282  -4.741   0.026  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.873  -4.233  -1.928  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.730  -3.363  -2.481  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.475  -2.011  -1.758  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.737  -1.142  -1.808  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.244  -1.289  -2.387  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.043  -2.164  -2.330  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.244  -1.221  -2.161  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.688   0.188  -2.436  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.714   0.373  -3.985  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.470   1.330  -1.733  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.852   1.600  -2.332  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.592   2.624  -1.480  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.965   4.023  -1.613  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.687   5.094  -0.713  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.216   5.063  -0.902  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.390   4.967   0.783  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.271   6.416  -1.119  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.407   4.006  -1.488  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.748   5.264  -2.088  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.170   6.210  -1.041  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.209   7.634  -1.524  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.746   8.219  -2.010  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.424   8.210  -1.380  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.753   3.347  -0.291  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.648   2.636  -1.620  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.738   2.627  -2.276  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.551   1.321  -2.212  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.749   0.077  -1.807  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.753  -0.005  -0.249  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.652  -5.300   1.043  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.796  -3.873   1.312  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.896  -7.374  -0.578  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.079  -6.482  -1.881  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.169  -7.035  -0.477  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.809  -3.689   0.149  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.771  -5.848   1.045  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.051  -6.374  -0.613  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.064  -5.372   0.461  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.599  -4.479  -0.987  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.219  -3.824   0.620  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.928  -5.145  -2.537  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.821  -3.715  -2.107  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.817  -3.969  -2.476  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.945  -3.161  -3.539  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.251  -2.224  -0.708  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.978  -0.853  -2.836  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.627  -0.236  -1.212  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.604  -1.662  -1.391  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.500  -1.140  -3.444  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.022  -2.873  -1.494  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.142  -2.747  -3.253  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.065  -1.501  -2.831  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.638  -1.306  -1.141  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.084  -0.346  -4.516  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.726   0.221  -4.377  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.403   1.367  -4.306  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.661   0.986  -0.707  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.780   1.975  -3.359  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.434   0.672  -2.360  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.632   2.649  -1.823  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.611   2.296  -0.434  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.151   4.325  -2.655  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.479   5.109  -1.964  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.669   4.166  -0.468  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.683   5.936  -0.431  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.673   3.986   1.176  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.337   5.146   1.010  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.941   5.728   1.350  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.693   6.577  -1.988  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.474   5.786  -2.723  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.045   5.001  -2.795  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.872   5.949  -0.823  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.694   6.166  -0.082  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.100   7.583  -1.018  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.380   2.914   0.483  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.154   3.766   0.133  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.616   2.906  -3.329  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.367   3.419  -1.848  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.025   1.168  -3.190  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.382   1.483  -1.517  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.363   0.899   0.224  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.770  -0.120   0.140  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.171  -0.850   0.130  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   38   39   40                                             
CONECT    4    2    7    5   41                                             
CONECT    5    4    6   42   43                                             
CONECT    6    5   44   45   46                                             
CONECT    7    8    4   47   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9   10    8   11   51                                             
CONECT   10    9   52   53   54                                             
CONECT   11   34   12   55    9                                             
CONECT   12   13   11   56   57                                             
CONECT   13   14   12   58   59                                             
CONECT   14   34   13   16   15                                             
CONECT   15   14   60   61   62                                             
CONECT   16   17   14   31   63                                             
CONECT   17   16   18   64   65                                             
CONECT   18   19   17   66   67                                             
CONECT   19   20   24   18   68                                             
CONECT   20   21   19   22   23                                             
CONECT   21   20   69   70   71                                             
CONECT   22   20   72   73   74                                             
CONECT   23   20   75                                                       
CONECT   24   30   31   25   19                                             
CONECT   25   26   24   76   77                                             
CONECT   26   25   27   78   79                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   80                                                       
CONECT   30   24   31   81   82                                             
CONECT   31   16   32   24   30                                             
CONECT   32   31   33   83   84                                             
CONECT   33   34   32   85   86                                             
CONECT   34   14   11   33   35                                             
CONECT   35   34   87   88   89                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
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  6 46  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₄O₃

Average Mass

486.7810 Da

Monoisotopic Mass

486.40730 Da

IUPAC Name

3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

Traditional Name

3-[(1S,4R,5R,8S,9S,12R,13R)-5-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-12-(2-hydroxypropan-2-yl)-4,8-dimethyltetracyclo[7.5.0.0^{1,13}.0^{4,8}]tetradecan-13-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@]12C([H])([H])[C@]11C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H54O3/c1-9-23(21(2)3)11-10-22(4)24-14-16-30(8)26-13-12-25(28(5,6)35)31(17-15-27(33)34)20-32(26,31)19-18-29(24,30)7/h22-26,35H,2,9-20H2,1,3-8H3,(H,33,34)/t22-,23+,24-,25+,26+,29-,30+,31-,32+/m1/s1

InChI Key

XKNFVOLVUYNREE-HRYDFQDTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Metasequoia glyptostroboides	JEOL database	Dong, L.-B., et al, J. Nat. Prod. 74, 234 (2011)

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	7.2	ALOGPS
logP	7.46	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	143.95 m³·mol⁻¹	ChemAxon
Polarizability	59.93 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dong, L.-B., et al. (2011). Dong, L.-B., et al, J. Nat. Prod. 74, 234 (2011). J. Nat. Prod..

Showing NP-Card for metaseglyptorin A (NP0040253)

MOL for NP0040253 (metaseglyptorin A)

3D MOL for NP0040253 (metaseglyptorin A)

3D SDF for NP0040253 (metaseglyptorin A)

3D-SDF for NP0040253 (metaseglyptorin A)

PDB for NP0040253 (metaseglyptorin A)

3D PDB for NP0040253 (metaseglyptorin A)

SMILES for NP0040253 (metaseglyptorin A)

INCHI for NP0040253 (metaseglyptorin A)

Structure for NP0040253 (metaseglyptorin A)

3D Structure for NP0040253 (metaseglyptorin A)