NP-MRD: Showing NP-Card for Haterumaimide H (NP0025858)

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Record Information

Version

2.0

Created at

2021-06-19 17:52:27 UTC

Updated at

2021-06-29 23:51:03 UTC

NP-MRD ID

NP0025858

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Haterumaimide H

Provided By

JEOL Database JEOL Logo

Description

Hatermaimide H belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Haterumaimide H is found in Lissoclinum species and Pleurobranchus albiguttatus. Haterumaimide H was first documented in 2001 (Uddin, M. J., et al.). Based on a literature review very few articles have been published on Hatermaimide H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119523D          

 54 56  0  0  0  0            999 V2000
    3.0732    2.3216   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3298   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.4602   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.6381   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.7197   -4.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1907   -3.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4993   -1.0646   -4.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4868   -2.0522   -5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.1386   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.8519   -4.0633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4369   -2.6319   -2.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9327   -3.4548   -2.2386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.7081   -1.6724 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3243   -0.8872   -2.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5574   -1.8283   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.2639   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8684   -0.3144    0.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2264    0.4330    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8322   -0.0574    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.2191    1.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7227   -1.1422    2.2909 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8594    1.1954    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6432    1.8237    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.2050   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4204   -1.5740   -5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5752   -0.7137   -6.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
 10  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
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  2  1  1  0  0  0  0
  6  4  1  0  0  0  0
 22 23  2  0  0  0  0
  4  3  1  0  0  0  0
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  3  2  2  0  0  0  0
 11 12  1  0  0  0  0
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  7  8  1  6  0  0  0
 14  6  1  0  0  0  0
  6 31  1  1  0  0  0
 16 17  1  0  0  0  0
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  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
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  3 30  1  0  0  0  0
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  1 27  1  0  0  0  0
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 15 43  1  0  0  0  0
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 15 45  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
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    0.4993   -1.0646   -4.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4868   -2.0522   -5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2264    0.4330    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8322   -0.0574    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119523D          

 54 56  0  0  0  0            999 V2000
    3.0732    2.3216   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3298   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.4602   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.6381   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.7197   -4.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4993   -1.0646   -4.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6432    1.8237    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3120    0.5714   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5740   -5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.8975   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2854   -3.4307   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.0108   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.3130   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.6626   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.2875   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.3062   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8002   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.3507    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.3607    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.5014    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.1963    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.4081    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.5678    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -1.8705    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.9572    4.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0
 10  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 14 16  1  0  0  0  0
  2  1  1  0  0  0  0
  6  4  1  0  0  0  0
 22 23  2  0  0  0  0
  4  3  1  0  0  0  0
 25 26  2  0  0  0  0
  3  2  2  0  0  0  0
 11 12  1  0  0  0  0
  2 16  1  0  0  0  0
  7  8  1  6  0  0  0
 14  6  1  0  0  0  0
  6 31  1  1  0  0  0
 16 17  1  0  0  0  0
 20 51  1  6  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  2  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  1  6  0  0  0
 20 25  1  0  0  0  0
 16 46  1  1  0  0  0
 11 40  1  6  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
  3 30  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  6  0  0  0
 24 54  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 19 50  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[C@@]1([H])C(=C([H])C(=O)[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(Cl)C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H28ClNO4/c1-10-5-15(24)17-19(2,3)8-11(21)9-20(17,4)13(10)7-14(23)12-6-16(25)22-18(12)26/h5,11-14,17,23H,6-9H2,1-4H3,(H,22,25,26)/t11-,12+,13-,14-,17-,20+/m0/s1

> <INCHI_KEY>
QHHLSHYRRUPUFX-KHVISUPTSA-N

> <FORMULA>
C20H28ClNO4

> <MOLECULAR_WEIGHT>
381.9

> <EXACT_MASS>
381.1706861

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10274480341607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.9817793373333332

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.809821942825973

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.983858904396032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.933619320703614

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
99.48269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.0732    2.3216   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3298   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.4602   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.6381   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.7197   -4.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1907   -3.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4993   -1.0646   -4.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4868   -2.0522   -5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.1386   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.8519   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.6319   -2.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9327   -3.4548   -2.2386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.7081   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -0.8872   -2.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5574   -1.8283   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.2639   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8684   -0.3144    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.4330    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8322   -0.0574    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.2191    1.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7227   -1.1422    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.8308    3.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -1.6525    4.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.5136    3.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    1.1954    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.4099    2.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    3.0521   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.8880    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.8237    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.2050   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.5714   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5740   -5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.8975   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -2.4885   -6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.3821   -6.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.7137   -6.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.6190   -5.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.5372   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.1463   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -3.4307   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.0108   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.3130   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.6626   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.2875   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.3062   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8002   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.3507    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.3607    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.5014    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.1963    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.4081    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.5678    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -1.8705    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.9572    4.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 10  7  1  0
  7  6  1  0
 14 13  1  0
 25 24  1  0
 24 22  1  0
 22 21  1  0
 21 20  1  0
 14 16  1  0
  2  1  1  0
  6  4  1  0
 22 23  2  0
  4  3  1  0
 25 26  2  0
  3  2  2  0
 11 12  1  0
  2 16  1  0
  7  8  1  6
 14  6  1  0
  6 31  1  1
 16 17  1  0
 20 51  1  6
  7  9  1  0
 17 18  1  0
  4  5  2  0
 11 10  1  0
 18 19  1  0
 18 20  1  0
 14 15  1  6
 20 25  1  0
 16 46  1  1
 11 40  1  6
 10 38  1  0
 10 39  1  0
 13 41  1  0
 13 42  1  0
  3 30  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 24 54  1  0
 21 52  1  0
 21 53  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 19 50  1  0
 15 43  1  0
 15 44  1  0
 15 45  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       3.073   2.322  -0.421  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.536   1.330  -1.421  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.915   1.460  -2.705  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.325   0.638  -3.787  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.817   0.720  -4.907  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.089  -0.191  -3.431  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.499  -1.065  -4.594  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.487  -2.052  -5.249  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.027  -0.139  -5.723  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.728  -1.852  -4.063  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.437  -2.632  -2.785  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -1.933  -3.455  -2.239  0.00  0.00          Cl+0
HETATM   13  C   UNK     0       0.056  -1.708  -1.672  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.324  -0.887  -2.045  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.557  -1.828  -2.057  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.532   0.264  -0.954  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.868  -0.314   0.454  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.226   0.433   1.640  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.832  -0.057   2.841  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.292   0.219   1.737  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.723  -1.142   2.291  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.270  -0.831   3.653  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.638  -1.653   4.476  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.352   0.514   3.798  0.00  0.00           N+0
HETATM   25  C   UNK     0      -0.859   1.195   2.736  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.865   2.410   2.610  0.00  0.00           O+0
HETATM   27  H   UNK     0       3.746   3.052  -0.884  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.251   2.888   0.027  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.643   1.824   0.368  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.631   2.205  -3.037  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.312   0.571  -3.249  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.420  -1.574  -5.554  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.739  -2.898  -4.609  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.047  -2.489  -6.155  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.782   0.382  -6.243  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.575  -0.714  -6.479  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.715   0.619  -5.331  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.095  -2.537  -4.840  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.549  -1.146  -3.870  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.285  -3.431  -2.971  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.752  -1.011  -1.410  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.239  -2.313  -0.777  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.444  -2.663  -2.747  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.727  -2.288  -1.078  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.480  -1.306  -2.326  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.576   0.800  -0.879  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.958  -0.351   0.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.563  -1.361   0.542  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.450   1.501   1.590  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.773   0.196   2.827  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.785   0.408   0.778  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.528  -1.568   1.682  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.089  -1.871   2.362  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.736   0.957   4.616  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   16                                                  
CONECT    3    4    2   30                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   14   31                                             
CONECT    7   10    6    8    9                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   35   36   37                                             
CONECT   10    7   11   38   39                                             
CONECT   11   13   12   10   40                                             
CONECT   12   11                                                            
CONECT   13   11   14   41   42                                             
CONECT   14   13   16    6   15                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14    2   17   46                                             
CONECT   17   16   18   47   48                                             
CONECT   18   17   19   20   49                                             
CONECT   19   18   50                                                       
CONECT   20   21   51   18   25                                             
CONECT   21   22   20   52   53                                             
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   54                                                  
CONECT   25   24   26   20                                                  
CONECT   26   25                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

RDKit          3D

54 56  0  0  0  0  0  0  0  0999 V2000
    3.0732    2.3216   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.3298   -1.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    1.4602   -2.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    0.6381   -3.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    0.7197   -4.9075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0894   -0.1907   -3.4312 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4993   -1.0646   -4.5939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4868   -2.0522   -5.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.1386   -5.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -1.8519   -4.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -2.6319   -2.7854 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9327   -3.4548   -2.2386 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.7081   -1.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3243   -0.8872   -2.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5574   -1.8283   -2.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.2639   -0.9544 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8684   -0.3144    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    0.4330    1.6397 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8322   -0.0574    2.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    0.2191    1.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7227   -1.1422    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.8308    3.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6384   -1.6525    4.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.5136    3.7977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    1.1954    2.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.4099    2.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7462    3.0521   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.8880    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.8237    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.2050   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    0.5714   -3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.5740   -5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -2.8975   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469   -2.4885   -6.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.3821   -6.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752   -0.7137   -6.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.6190   -5.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -2.5372   -4.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489   -1.1463   -3.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -3.4307   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -1.0108   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.3130   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4441   -2.6626   -2.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -2.2875   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.3062   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    0.8002   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.3507    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5625   -1.3607    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    1.5014    1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7731    0.1963    2.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7850    0.4081    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5278   -1.5678    1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -1.8705    2.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.9572    4.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 10  7  1  0
  7  6  1  0
 14 13  1  0
 25 24  1  0
 24 22  1  0
 22 21  1  0
 21 20  1  0
 14 16  1  0
  2  1  1  0
  6  4  1  0
 22 23  2  0
  4  3  1  0
 25 26  2  0
  3  2  2  0
 11 12  1  0
  2 16  1  0
  7  8  1  6
 14  6  1  0
  6 31  1  1
 16 17  1  0
 20 51  1  6
  7  9  1  0
 17 18  1  0
  4  5  2  0
 11 10  1  0
 18 19  1  0
 18 20  1  0
 14 15  1  6
 20 25  1  0
 16 46  1  1
 11 40  1  6
 10 38  1  0
 10 39  1  0
 13 41  1  0
 13 42  1  0
  3 30  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  6
 24 54  1  0
 21 52  1  0
 21 53  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 19 50  1  0
 15 43  1  0
 15 44  1  0
 15 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈ClNO₄

Average Mass

381.9000 Da

Monoisotopic Mass

381.17069 Da

IUPAC Name

(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

Traditional Name

(3R)-3-[(1S)-2-[(1S,4aS,7S,8aR)-7-chloro-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])[C@@]1([H])C(=C([H])C(=O)[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(Cl)C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])[C@]1([H])C(=O)N([H])C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C20H28ClNO4/c1-10-5-15(24)17-19(2,3)8-11(21)9-20(17,4)13(10)7-14(23)12-6-16(25)22-18(12)26/h5,11-14,17,23H,6-9H2,1-4H3,(H,22,25,26)/t11-,12+,13-,14-,17-,20+/m0/s1

InChI Key

QHHLSHYRRUPUFX-KHVISUPTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Lissoclinum sp.	JEOL database	Uddin, M. J., et al, J. Nat. Prod. 64, 1169 (2001)
Pleurobranchus albiguttatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
2-pyrrolidone
Pyrrolidone
Carboxylic acid imide
Dicarboximide
Carboxylic acid imide, n-unsubstituted
Pyrrolidine
Lactam
Secondary alcohol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Alcohol
Alkyl halide
Organochloride
Organonitrogen compound
Alkyl chloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.51	ALOGPS
logP	1.98	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.48 m³·mol⁻¹	ChemAxon
Polarizability	40.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8266802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10091265

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uddin, M. J., et al. (2001). Uddin, M. J., et al, J. Nat. Prod. 64, 1169 (2001). J. Nat. Prod..

Showing NP-Card for Haterumaimide H (NP0025858)

MOL for NP0025858 (Haterumaimide H)

3D MOL for NP0025858 (Haterumaimide H)

3D SDF for NP0025858 (Haterumaimide H)

3D-SDF for NP0025858 (Haterumaimide H)

PDB for NP0025858 (Haterumaimide H)

3D PDB for NP0025858 (Haterumaimide H)

SMILES for NP0025858 (Haterumaimide H)

INCHI for NP0025858 (Haterumaimide H)

Structure for NP0025858 (Haterumaimide H)

3D Structure for NP0025858 (Haterumaimide H)