NP-MRD: Showing NP-Card for beilschmiedic acid H (NP0036856)

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Record Information

Version

2.0

Created at

2021-06-20 19:55:15 UTC

Updated at

2021-06-30 00:08:44 UTC

NP-MRD ID

NP0036856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beilschmiedic acid H

Provided By

JEOL Database JEOL Logo

Description

Ral-Beilschmiedic Acid H, also known as ral-beilschmiedate H, belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. beilschmiedic acid H is found in Beilschmiedia. beilschmiedic acid H was first documented in 2012 (Williams, R. B., et al.). Based on a literature review very few articles have been published on Ral-Beilschmiedic Acid H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121553D          

 60 64  0  0  0  0            999 V2000
    4.6913   -2.3738    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.2986    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.6539    2.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.8132    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0888   -1.5245   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -0.8745    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8740    2.9150   -4.0692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5435    3.5088   -4.0615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8567    4.4508   -2.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
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 28 58  1  6  0  0  0
 28 27  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121553D          

 60 64  0  0  0  0            999 V2000
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    3.4511    0.1003   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.2564   -1.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057   -1.2026   -2.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6444   -0.3424   -3.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0314   -2.9520    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -2.4212    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -2.4064   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.2367    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.3620   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.5437   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.0572   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.3907   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.0865   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.5713   -5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    3.6994   -3.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.7120   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    4.1019   -4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    5.0283   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.1779   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    3.0363   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.4900   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.3301    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    3.4935    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.4081    3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.7145    5.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.7332    5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.4746    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.2141    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    1.2270   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    2.0437   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.2406   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.9453   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -2.2217   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.9219   -4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  4  1  0  0  0  0
 28 58  1  6  0  0  0
 28 27  1  0  0  0  0
 29 59  1  6  0  0  0
 29 30  1  0  0  0  0
 30 60  1  6  0  0  0
 30 25  1  0  0  0  0
 25 55  1  6  0  0  0
 25 26  1  0  0  0  0
 11 12  1  0  0  0  0
 26 27  2  0  0  0  0
 10 38  1  6  0  0  0
 28 29  1  0  0  0  0
  8 35  1  1  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  1  0  0  0  0
 30 10  1  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  2  0  0  0  0
 25 11  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  2  0  0  0  0
  5  4  2  0  0  0  0
 18 19  1  0  0  0  0
  4  2  1  0  0  0  0
 19 20  2  0  0  0  0
  6  8  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  2  0  0  0  0
 21 22  2  0  0  0  0
  8 29  1  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  6  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 39  1  1  0  0  0
  3 31  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
  7 34  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O3/c28-24-16-22(27(29)30)20-14-13-19-18(21-15-23(24)26(20)25(19)21)12-8-3-1-2-5-9-17-10-6-4-7-11-17/h1-2,4-7,9-11,13-14,16,18-21,23-26,28H,3,8,12,15H2,(H,29,30)/b2-1+,9-5+/t18-,19-,20+,21+,23+,24-,25-,26+/m1/s1

> <INCHI_KEY>
YUFZJFBMKNIVGN-BNXQQGKOSA-N

> <FORMULA>
C27H30O3

> <MOLECULAR_WEIGHT>
402.534

> <EXACT_MASS>
402.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.54164657744355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,6R,9S,10R,11S,12S)-9-hydroxy-2-[(4E,6E)-7-phenylhepta-4,6-dien-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.8929311559999995

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.558296145338495

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.505145047416169

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0220628662371487

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
122.84669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,6R,9S,10R,11S,12S)-9-hydroxy-2-[(4E,6E)-7-phenylhepta-4,6-dien-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.6913   -2.3738    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.2986    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.6539    2.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.8132    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.9583    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.5245   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -0.8745    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -0.5689   -1.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6252   -0.1777   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.4150   -3.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0434    1.7469   -3.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8740    2.9150   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    3.5088   -4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    4.4508   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    3.7228   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.8232   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    2.9765    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    2.8964    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    1.9279    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.7820    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.8265    4.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.0143    4.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.1612    4.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.1193    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.9919   -3.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2841    1.1139   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.1003   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.2564   -1.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057   -1.2026   -2.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6444   -0.3424   -3.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0314   -2.9520    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -2.4212    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -2.4064   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.2367    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.3620   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.5437   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.0572   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.3907   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.0865   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.5713   -5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    3.6994   -3.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.7120   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    4.1019   -4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    5.0283   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.1779   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    3.0363   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.4900   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.3301    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    3.4935    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.4081    3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.7145    5.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.7332    5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.4746    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.2141    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    1.2270   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    2.0437   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.2406   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.9453   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -2.2217   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.9219   -4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  4  1  0
 28 58  1  6
 28 27  1  0
 29 59  1  6
 29 30  1  0
 30 60  1  6
 30 25  1  0
 25 55  1  6
 25 26  1  0
 11 12  1  0
 26 27  2  0
 10 38  1  6
 28 29  1  0
  8 35  1  1
  8  9  1  0
  6  7  1  0
 12 13  1  0
 30 10  1  0
 13 14  1  0
  9 10  1  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
 25 11  1  0
 16 17  1  0
 10 11  1  0
 17 18  2  0
  5  4  2  0
 18 19  1  0
  4  2  1  0
 19 20  2  0
  6  8  1  0
 20 21  1  0
  2  1  2  0
 21 22  2  0
  8 29  1  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 24 19  1  0
  5 32  1  0
  6 33  1  6
 26 56  1  0
 27 57  1  0
  9 36  1  0
  9 37  1  0
 11 39  1  1
  3 31  1  0
 12 40  1  0
 12 41  1  0
  7 34  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0       4.691  -2.374   0.642  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.532  -2.299   1.009  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.186  -2.654   2.258  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.398  -1.813   0.187  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.120  -1.958   0.617  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.089  -1.525  -0.177  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.008  -0.875   0.685  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.353  -0.569  -1.272  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.625  -0.178  -2.369  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.301   0.415  -3.446  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.043   1.747  -3.098  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.874   2.915  -4.069  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.544   3.509  -4.061  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.857   4.451  -2.886  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.130   3.723  -1.602  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.358   3.823  -0.509  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.544   2.977   0.646  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.361   2.896   1.633  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.248   1.928   2.727  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.929   1.782   3.470  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.008   0.827   4.486  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.089   0.014   4.768  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.269   0.161   4.041  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.351   1.119   3.029  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.401   0.992  -3.180  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.284   1.114  -1.986  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.451   0.100  -1.118  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.769  -1.256  -1.194  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.506  -1.203  -2.060  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.644  -0.342  -3.310  0.00  0.00           C+0
HETATM   31  H   UNK     0       4.031  -2.952   2.653  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.904  -2.421   1.577  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.588  -2.406  -0.592  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.507  -0.237   1.225  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.672   0.362  -0.782  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.372   0.544  -2.027  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.148  -1.057  -2.762  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.129   0.391  -4.453  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.858   2.087  -2.078  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.095   2.571  -5.088  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.605   3.699  -3.839  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.295   2.712  -4.121  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.648   4.102  -4.979  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.756   5.028  -3.133  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.045   5.178  -2.767  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.974   3.036  -1.612  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.502   4.490  -0.513  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.421   2.330   0.650  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.269   3.494   1.615  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.794   2.408   3.264  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.928   0.715   5.054  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.024  -0.733   5.554  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.124  -0.475   4.257  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.275   1.214   2.464  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.964   1.227  -4.093  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.831   2.044  -1.856  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.168   0.241  -0.311  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.479  -1.945  -1.672  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.223  -2.222  -2.364  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.938  -0.922  -4.193  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    1    3                                                  
CONECT    3    2   31                                                       
CONECT    4   28    5    2                                                  
CONECT    5    6    4   32                                                  
CONECT    6    7    5    8   33                                             
CONECT    7    6   34                                                       
CONECT    8   35    9    6   29                                             
CONECT    9    8   10   36   37                                             
CONECT   10   38   30    9   11                                             
CONECT   11   12   25   10   39                                             
CONECT   12   11   13   40   41                                             
CONECT   13   12   14   42   43                                             
CONECT   14   13   15   44   45                                             
CONECT   15   14   16   46                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   53                                                  
CONECT   24   23   19   54                                                  
CONECT   25   30   55   26   11                                             
CONECT   26   25   27   56                                                  
CONECT   27   28   26   57                                                  
CONECT   28    4   58   27   29                                             
CONECT   29   59   30   28    8                                             
CONECT   30   29   60   25   10                                             
CONECT   31    3                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    4.6913   -2.3738    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -2.2986    1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -2.6539    2.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3980   -1.8132    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1202   -1.9583    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888   -1.5245   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0083   -0.8745    0.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -0.5689   -1.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6252   -0.1777   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014    0.4150   -3.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0434    1.7469   -3.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8740    2.9150   -4.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    3.5088   -4.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    4.4508   -2.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296    3.7228   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    3.8232   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    2.9765    0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    2.8964    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    1.9279    2.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9291    1.7820    3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    0.8265    4.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.0143    4.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    0.1612    4.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.1193    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008    0.9919   -3.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2841    1.1139   -1.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.1003   -1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.2564   -1.1936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5057   -1.2026   -2.0600 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6444   -0.3424   -3.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0314   -2.9520    2.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -2.4212    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -2.4064   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5068   -0.2367    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    0.3620   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.5437   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -1.0572   -2.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290    0.3907   -4.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.0865   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945    2.5713   -5.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047    3.6994   -3.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2945    2.7120   -4.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    4.1019   -4.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561    5.0283   -3.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.1779   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    3.0363   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    4.4900   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4205    2.3301    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    3.4935    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942    2.4081    3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.7145    5.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.7332    5.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.4746    4.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.2141    2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    1.2270   -4.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310    2.0437   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685    0.2406   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -1.9453   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234   -2.2217   -2.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -0.9219   -4.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
 28  4  1  0
 28 58  1  6
 28 27  1  0
 29 59  1  6
 29 30  1  0
 30 60  1  6
 30 25  1  0
 25 55  1  6
 25 26  1  0
 11 12  1  0
 26 27  2  0
 10 38  1  6
 28 29  1  0
  8 35  1  1
  8  9  1  0
  6  7  1  0
 12 13  1  0
 30 10  1  0
 13 14  1  0
  9 10  1  0
 14 15  1  0
  5  6  1  0
 15 16  2  0
 25 11  1  0
 16 17  1  0
 10 11  1  0
 17 18  2  0
  5  4  2  0
 18 19  1  0
  4  2  1  0
 19 20  2  0
  6  8  1  0
 20 21  1  0
  2  1  2  0
 21 22  2  0
  8 29  1  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
 24 19  1  0
  5 32  1  0
  6 33  1  6
 26 56  1  0
 27 57  1  0
  9 36  1  0
  9 37  1  0
 11 39  1  1
  3 31  1  0
 12 40  1  0
 12 41  1  0
  7 34  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
M  END

View in JSmol

Synonyms

Value	Source
Ral-beilschmiedate H	Generator

Chemical Formula

C₂₇H₃₀O₃

Average Mass

402.5340 Da

Monoisotopic Mass

402.21949 Da

IUPAC Name

(1S,2S,3R,6R,9S,10R,11S,12S)-9-hydroxy-2-[(4E,6E)-7-phenylhepta-4,6-dien-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

Traditional Name

(1S,2S,3R,6R,9S,10R,11S,12S)-9-hydroxy-2-[(4E,6E)-7-phenylhepta-4,6-dien-1-yl]tetracyclo[8.2.1.0^{3,12}.0^{6,11}]trideca-4,7-diene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])[C@@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])\C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])=C([H])[C@]1([H])[C@]2([H])[C@@]34[H]

InChI Identifier

InChI=1S/C27H30O3/c28-24-16-22(27(29)30)20-14-13-19-18(21-15-23(24)26(20)25(19)21)12-8-3-1-2-5-9-17-10-6-4-7-11-17/h1-2,4-7,9-11,13-14,16,18-21,23-26,28H,3,8,12,15H2,(H,29,30)/b2-1+,9-5+/t18-,19-,20+,21+,23+,24-,25-,26+/m1/s1

InChI Key

YUFZJFBMKNIVGN-BNXQQGKOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Beilschmiedia	JEOL database	Williams, R. B., et al, J. Nat. Prod. 75, 1319 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.43	ALOGPS
logP	4.89	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.51	ChemAxon
pKa (Strongest Basic)	-3	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	7	ChemAxon
Refractivity	122.85 m³·mol⁻¹	ChemAxon
Polarizability	44.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

28519816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60201536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams, R. B., et al. (2012). Williams, R. B., et al, J. Nat. Prod. 75, 1319 (2012). J. Nat. Prod..

Showing NP-Card for beilschmiedic acid H (NP0036856)

MOL for NP0036856 (beilschmiedic acid H)

3D MOL for NP0036856 (beilschmiedic acid H)

3D SDF for NP0036856 (beilschmiedic acid H)

3D-SDF for NP0036856 (beilschmiedic acid H)

PDB for NP0036856 (beilschmiedic acid H)

3D PDB for NP0036856 (beilschmiedic acid H)

SMILES for NP0036856 (beilschmiedic acid H)

INCHI for NP0036856 (beilschmiedic acid H)

Structure for NP0036856 (beilschmiedic acid H)

3D Structure for NP0036856 (beilschmiedic acid H)