NP-MRD: Showing NP-Card for robustolide E (NP0025152)

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Record Information

Version

2.0

Created at

2021-06-19 17:20:37 UTC

Updated at

2021-06-29 23:49:54 UTC

NP-MRD ID

NP0025152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

robustolide E

Provided By

JEOL Database JEOL Logo

Description

robustolide E is found in Ellisella robusta (Ellisellidae). robustolide E was first documented in 2007 (Sung, P.-J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119203D          

 72 75  0  0  0  0            999 V2000
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   -4.0593    0.6390   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
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 26 64  1  0
 26 65  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
M  END


  Mrv1652306192119203D          

 72 75  0  0  0  0            999 V2000
   -4.6364   -0.5586   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.6390   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    1.5764    0.8982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3677    2.1124    1.0565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3236    1.0695    1.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3629    1.1968    2.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.2426    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.5706    5.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.7346    3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2967    1.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5069    2.8136    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.5577    2.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.8390    2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.4792    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -2.9046    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.9756    4.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.6161    1.7684 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9232    0.1215    0.3579 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0605    0.8629   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6709    2.0400   -1.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5257    0.7494   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.6889   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4417    1.0435   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2095    1.4878   -2.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    2.5827   -3.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    2.9053   -4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    3.2004   -3.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.1259   -1.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717   -0.9182   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.0679   -3.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447   -2.1406   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.6637   -3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -2.6925   -4.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -0.8755   -3.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.3522   -2.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7260    1.1579   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2709    1.4541   -2.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.2285   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8881   -0.8958    0.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    1.1140    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    2.4414    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.9162    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.6214    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    0.0580    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -0.2667    5.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.4627    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.7268    5.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    3.3651    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.2432    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    3.0316    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.0137    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.3936    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.4307    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.9436    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.6405    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.0048    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.2584    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.9548    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.3557   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    2.8509   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.3964   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    1.8741   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    3.8119   -5.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    2.0829   -5.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    3.0864   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.5264   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.5149   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -2.7690   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.6968   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -2.8075   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.9689   -3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.1626   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  6  0  0  0
 19 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 10  1  0  0  0  0
 23 24  1  0  0  0  0
 10 12  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 36 72  1  1  0  0  0
 10  5  1  0  0  0  0
 19 21  1  6  0  0  0
 22 61  1  1  0  0  0
  5  4  1  0  0  0  0
 30 31  1  0  0  0  0
 28 30  1  0  0  0  0
 36 37  1  0  0  0  0
  4  3  1  0  0  0  0
 28 29  1  1  0  0  0
 30 32  1  0  0  0  0
 35 71  1  6  0  0  0
  3  2  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
  6  7  1  0  0  0  0
  2  1  2  3  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  2 36  1  0  0  0  0
 24 25  1  0  0  0  0
 35 28  1  0  0  0  0
 25 26  1  0  0  0  0
 36 35  1  0  0  0  0
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 21 20  1  0  0  0  0
 17 12  1  0  0  0  0
 12 13  1  0  0  0  0
 22 23  1  0  0  0  0
 13 14  1  0  0  0  0
 23 28  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 35 34  1  0  0  0  0
 30 67  1  6  0  0  0
 17 55  1  0  0  0  0
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 18 58  1  0  0  0  0
 12 51  1  1  0  0  0
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  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 23 62  1  1  0  0  0
 11 48  1  0  0  0  0
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 11 50  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 29 66  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 26 63  1  0  0  0  0
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 26 65  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(OC3([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22+,24-,25-,26-/m0/s1

> <INCHI_KEY>
HONCJSMMDBFKAX-FHBYMPJTSA-N

> <FORMULA>
C26H35ClO10

> <MOLECULAR_WEIGHT>
543.01

> <EXACT_MASS>
542.191875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.058838868901205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'R,3'R,4'R,7'R,8'S,12'S,13'S,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-12'-yl acetate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.4197651056666654

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368265285314504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.949920764203438

> <JCHEM_POLAR_SURFACE_AREA>
137.96

> <JCHEM_REFRACTIVITY>
126.36609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'R,3'R,4'R,7'R,8'S,12'S,13'S,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-12'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -4.6364   -0.5586   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0593    0.6390   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    1.5764    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    2.1124    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    1.0695    1.5283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3629    1.1968    2.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.2426    3.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660    0.5706    5.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -0.7346    3.2334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.2967    1.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5069    2.8136    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.5577    2.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7497   -0.8390    2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280   -1.4792    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956   -2.9046    3.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -0.9756    4.3855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    0.6161    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232    0.1215    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    0.8629   -0.6268 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6709    2.0400   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257    0.7494   -1.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.6889   -0.3985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4417    1.0435   -1.5730 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2095    1.4878   -2.7828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885    2.5827   -3.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5349    2.9053   -4.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    3.2004   -3.0609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.1259   -1.9366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6717   -0.9182   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.0679   -3.0576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0447   -2.1406   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.6637   -3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -2.6925   -4.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -0.8755   -3.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.3522   -2.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7260    1.1579   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2709    1.4541   -2.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963   -1.2285   -0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4673    2.4414    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205    2.9162    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    2.6214    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212    0.0580    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -0.2667    5.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5642    1.4627    5.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0159    3.3651    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    3.2432    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5698    3.0316    0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0024    1.0137    3.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032   -3.3936    4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -3.4307    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -2.9436    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029    1.6405    1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.0048    2.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    0.2584    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261   -0.9548    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    2.3557   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0347    2.8509   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.3964   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295    1.8741   -1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    3.8119   -5.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    2.0829   -5.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    3.0864   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.5264   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.5149   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -2.7690   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.6968   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -2.8075   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.9689   -3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.1626   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  6
 19 22  1  0
  5  6  1  0
 22 10  1  0
 23 24  1  0
 10 12  1  0
 19 20  1  0
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 10  5  1  0
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 30 31  1  0
 28 30  1  0
 36 37  1  0
  4  3  1  0
 28 29  1  1
 30 32  1  0
 35 71  1  6
  3  2  1  0
 32 33  2  0
 32 34  1  0
  6  7  1  0
  2  1  2  3
  7  9  2  0
  7  8  1  0
  2 36  1  0
 24 25  1  0
 35 28  1  0
 25 26  1  0
 36 35  1  0
 25 27  2  0
 21 20  1  0
 17 12  1  0
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 13 14  1  0
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 15 52  1  0
 15 53  1  0
 15 54  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.636  -0.559  -0.055  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.059   0.639  -0.272  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.803   1.576   0.898  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.368   2.112   1.056  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.324   1.069   1.528  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.363   1.197   2.986  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.022   0.243   3.699  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.966   0.571   5.160  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.589  -0.735   3.233  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.191   1.297   1.059  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.507   2.814   1.109  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.133   0.558   2.102  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.750  -0.839   2.137  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.828  -1.479   3.334  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.396  -2.905   3.179  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.196  -0.976   4.386  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.633   0.616   1.768  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   0.122   0.358  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.061   0.863  -0.627  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.671   2.040  -1.357  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.526   0.749  -1.974  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.550   0.689  -0.399  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.442   1.044  -1.573  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.210   1.488  -2.783  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.289   2.583  -3.415  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.535   2.905  -4.623  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.282   3.200  -3.061  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.424  -0.126  -1.937  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.672  -0.918  -0.770  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.949  -1.068  -3.058  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.045  -2.141  -2.642  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.269  -1.664  -3.498  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.420  -2.692  -4.134  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.304  -0.876  -3.067  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.748   0.352  -2.561  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.726   1.158  -1.666  0.00  0.00           C+0
HETATM   37 Cl   UNK     0      -5.271   1.454  -2.551  0.00  0.00          Cl+0
HETATM   38  H   UNK     0      -4.896  -1.228  -0.870  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.888  -0.896   0.948  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.117   1.114   1.842  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.467   2.441   0.765  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.421   2.916   1.805  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.086   2.621   0.141  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.621   0.058   1.259  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.372  -0.267   5.735  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.564   1.463   5.360  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.929   0.727   5.468  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.016   3.365   0.322  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.213   3.243   2.073  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.570   3.032   0.982  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.002   1.014   3.092  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.403  -3.394   4.157  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.088  -3.431   2.517  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.622  -2.944   2.781  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.003   1.641   1.885  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.197  -0.005   2.474  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.989   0.258   0.138  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.726  -0.955   0.282  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.676   2.356  -1.100  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.035   2.851  -1.683  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.462  -0.396  -0.276  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.030   1.874  -1.211  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.146   3.812  -5.095  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.476   2.083  -5.340  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.572   3.086  -4.329  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.421  -1.526  -0.923  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.561  -0.515  -3.921  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.307  -2.769  -3.501  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.969  -1.697  -2.263  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.363  -2.808  -1.875  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.551   0.969  -3.448  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.309   2.163  -1.564  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2    3    1   36                                                  
CONECT    3    4    2   40   41                                             
CONECT    4    5    3   42   43                                             
CONECT    5    6   10    4   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    9    8                                                  
CONECT    8    7   45   46   47                                             
CONECT    9    7                                                            
CONECT   10   11   22   12    5                                             
CONECT   11   10   48   49   50                                             
CONECT   12   10   17   13   51                                             
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14   52   53   54                                             
CONECT   16   14                                                            
CONECT   17   18   12   55   56                                             
CONECT   18   17   19   57   58                                             
CONECT   19   22   20   21   18                                             
CONECT   20   19   21   59   60                                             
CONECT   21   19   20                                                       
CONECT   22   19   10   61   23                                             
CONECT   23   24   22   28   62                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   63   64   65                                             
CONECT   27   25                                                            
CONECT   28   30   29   35   23                                             
CONECT   29   28   66                                                       
CONECT   30   31   28   32   67                                             
CONECT   31   30   68   69   70                                             
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   71   28   36   34                                             
CONECT   36   72   37    2   35                                             
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
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   -1.9660    0.5706    5.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1905    1.2967    1.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5069    2.8136    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8280   -1.4792    3.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0447   -2.1406   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.6637   -3.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7260    1.1579   -1.6655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2709    1.4541   -2.5515 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1168    1.1140    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7261   -0.9548    0.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5718    3.0864   -4.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4205   -1.5264   -0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -0.5149   -3.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3067   -2.7690   -3.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.6968   -2.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -2.8075   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.9689   -3.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    2.1626   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  6
 19 22  1  0
  5  6  1  0
 22 10  1  0
 23 24  1  0
 10 12  1  0
 19 20  1  0
 17 18  1  0
 36 72  1  1
 10  5  1  0
 19 21  1  6
 22 61  1  1
  5  4  1  0
 30 31  1  0
 28 30  1  0
 36 37  1  0
  4  3  1  0
 28 29  1  1
 30 32  1  0
 35 71  1  6
  3  2  1  0
 32 33  2  0
 32 34  1  0
  6  7  1  0
  2  1  2  3
  7  9  2  0
  7  8  1  0
  2 36  1  0
 24 25  1  0
 35 28  1  0
 25 26  1  0
 36 35  1  0
 25 27  2  0
 21 20  1  0
 17 12  1  0
 12 13  1  0
 22 23  1  0
 13 14  1  0
 23 28  1  0
 14 16  2  0
 18 19  1  0
 14 15  1  0
 35 34  1  0
 30 67  1  6
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 12 51  1  1
  5 44  1  1
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  1 38  1  0
  1 39  1  0
 23 62  1  1
 11 48  1  0
 11 49  1  0
 11 50  1  0
 20 59  1  0
 20 60  1  0
 31 68  1  0
 31 69  1  0
 31 70  1  0
 29 66  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅ClO₁₀

Average Mass

543.0100 Da

Monoisotopic Mass

542.19188 Da

IUPAC Name

(1'S,2R,2'R,3'R,4'R,7'R,8'S,12'S,13'S,14'S)-2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-12'-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(OC3([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H35ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h13,17-22,32H,1,7-11H2,2-6H3/t13-,17-,18-,19-,20+,21-,22+,24-,25-,26-/m0/s1

InChI Key

HONCJSMMDBFKAX-FHBYMPJTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Ellisella robusta	JEOL database	Sung, P.-J., et al, Tetrahedron 63, 12860 (2007)

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	2.66	ALOGPS
logP	1.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	137.96 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	126.37 m³·mol⁻¹	ChemAxon
Polarizability	53.06 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

Sung, P.-J., et al. (2007). Sung, P.-J., et al, Tetrahedron 63, 12860 (2007). Tetrahedron.

Showing NP-Card for robustolide E (NP0025152)

MOL for NP0025152 (robustolide E)

3D MOL for NP0025152 (robustolide E)

3D SDF for NP0025152 (robustolide E)

3D-SDF for NP0025152 (robustolide E)

PDB for NP0025152 (robustolide E)

3D PDB for NP0025152 (robustolide E)

SMILES for NP0025152 (robustolide E)

INCHI for NP0025152 (robustolide E)

Structure for NP0025152 (robustolide E)

3D Structure for NP0025152 (robustolide E)