NP-MRD: Showing NP-Card for (4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3 (NP0026323)

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Record Information

Version

2.0

Created at

2021-06-19 18:13:17 UTC

Updated at

2021-06-29 23:51:47 UTC

NP-MRD ID

NP0026323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3

Provided By

JEOL Database JEOL Logo

Description

(4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3 is found in red sea corals. (4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3 was first documented in 2003 (Rezanka, T., et al.). Based on a literature review very few articles have been published on methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120133D          

 54 54  0  0  0  0            999 V2000
   -3.1876    1.2923    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.0584    2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1345    3.4352    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.5898    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    4.7976    2.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4784    5.8025    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    5.5697    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    4.2270   -0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2357    3.8868   -1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    3.8170   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    4.8705   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    4.3396   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    5.1828   -5.0435 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    2.8975   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1269   -3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.5708   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.3606   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.0908   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.0730   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.4048   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3573   -3.0839   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.2156   -2.3750 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8947   -4.9349   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -5.5362   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -5.2439    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -6.3495    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.8119    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.1614    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.2980    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.5078    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    2.0899    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4832    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    5.4906    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.8622    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    5.1889    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    6.8433    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    6.4385    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    4.2219   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4367    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    4.2629   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    5.9077   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.3128   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2081   -1.0861   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -6.1368    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  4  3  2  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11  9  1  0  0  0  0
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  9 16  1  0  0  0  0
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 16 14  1  0  0  0  0
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 14 12  1  0  0  0  0
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  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
  7  6  2  0  0  0  0
 26 27  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  2  0  0  0  0
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  7 38  1  0  0  0  0
  6 37  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 34  1  0  0  0  0
  3 33  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 11 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  6  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
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 10 41  1  0  0  0  0
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 27 54  1  0  0  0  0
  2 31  1  0  0  0  0
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  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.1876    1.2923    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.0584    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1807    5.5697    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    4.2270   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    3.8868   -1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    3.8170   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    4.8705   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    4.3396   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8098    2.8975   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1269   -3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.5708   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.3606   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.0908   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.0730   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.4048   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3573   -3.0839   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.2156   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0
  1 30  1  0
M  END


  Mrv1652306192120133D          

 54 54  0  0  0  0            999 V2000
   -3.1876    1.2923    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.0584    2.1957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1345    3.4352    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.5898    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    4.7976    2.7233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4784    5.8025    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    5.5697    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    4.2270   -0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2357    3.8868   -1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    3.8170   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    4.8705   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0871    5.4906    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6522    6.8433    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    6.4385    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    4.2219   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4367    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    4.2629   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    5.9077   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.3128   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.0839   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.0861   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.2653   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -4.0112   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -2.5951   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.0611   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.9678   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -4.0998   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -6.5015    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -7.2599    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -6.1368    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  4  3  2  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  0  0  0  0
 11  9  1  0  0  0  0
 24 26  1  0  0  0  0
  9 16  1  0  0  0  0
 24 25  2  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  1  0  0  0
 16 17  2  0  0  0  0
 20 21  1  0  0  0  0
  9  8  1  0  0  0  0
  7  6  2  0  0  0  0
 26 27  1  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 12 11  2  0  0  0  0
  2  1  1  0  0  0  0
  7 38  1  0  0  0  0
  6 37  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  4 34  1  0  0  0  0
  3 33  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 11 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  6  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 10 41  1  0  0  0  0
 21 47  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C1/C(=O)C(Br)=C([H])[C@]1(O[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H27BrO5/c1-3-4-5-6-7-8-14-21(26)15-18(22)20(25)17(21)11-9-10-16(23)12-13-19(24)27-2/h4-5,7-11,15-16,23,26H,3,6,12-14H2,1-2H3/b5-4-,8-7-,10-9+,17-11+/t16-,21-/m1/s1

> <INCHI_KEY>
NQHVJZUAWWZJAE-NZZSBXOZSA-N

> <FORMULA>
C21H27BrO5

> <MOLECULAR_WEIGHT>
439.346

> <EXACT_MASS>
438.104187

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80212382224249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.560579024333333

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880014274634501

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.406254095283128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.858183837366856

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
114.83489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 54  0  0  0  0  0  0  0  0999 V2000
   -3.1876    1.2923    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.0584    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    3.4352    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.5898    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    4.7976    2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    5.8025    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    5.5697    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    4.2270   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    3.8868   -1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    3.8170   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    4.8705   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    4.3396   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    5.1828   -5.0435 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    2.8975   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1269   -3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    2.5708   -1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    1.3606   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    0.0908   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.0730   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.4048   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3573   -3.0839   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.2156   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -3.7530   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -4.9349   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -5.5362   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -5.2439    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -6.3495    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.8119    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.1614    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.2980    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.5078    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    2.0899    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4832    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    5.4906    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.8622    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    5.1889    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    6.8433    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    6.4385    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    4.2219   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4367    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    4.2629   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    5.9077   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.3128   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.0839   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.0861   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.2653   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -4.0112   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -2.5951   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.0611   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.9678   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -4.0998   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -6.5015    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -7.2599    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -6.1368    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  5  4  1  0
 19 20  1  0
 20 22  1  0
  4  3  2  0
 22 23  1  0
  6  5  1  0
 23 24  1  0
 11  9  1  0
 24 26  1  0
  9 16  1  0
 24 25  2  0
 16 14  1  0
 14 15  2  0
 14 12  1  0
 12 13  1  0
  7  8  1  0
  9 10  1  1
 16 17  2  0
 20 21  1  0
  9  8  1  0
  7  6  2  0
 26 27  1  0
 17 18  1  0
  3  2  1  0
 12 11  2  0
  2  1  1  0
  7 38  1  0
  6 37  1  0
  5 35  1  0
  5 36  1  0
  4 34  1  0
  3 33  1  0
  8 39  1  0
  8 40  1  0
 11 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 10 41  1  0
 21 47  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  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      -3.188   1.292   1.045  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.549   2.058   2.196  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.135   3.435   2.337  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.481   4.590   2.550  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.004   4.798   2.723  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.478   5.803   1.737  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.181   5.570   0.589  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.533   4.227  -0.010  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.236   3.887  -1.318  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.641   3.817  -1.107  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.001   4.870  -2.419  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.595   4.340  -3.489  0.00  0.00           C+0
HETATM   13 Br   UNK     0       1.077   5.183  -5.043  0.00  0.00          Br+0
HETATM   14  C   UNK     0       0.810   2.898  -3.235  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.378   2.127  -3.987  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.223   2.571  -1.901  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.098   1.361  -1.331  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.530   0.091  -1.867  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.310  -1.073  -1.235  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.763  -2.405  -1.757  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.357  -3.084  -0.660  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.388  -3.216  -2.375  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.416  -3.753  -1.374  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.895  -4.935  -0.589  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.144  -5.536  -0.834  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.766  -5.244   0.411  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.356  -6.349   1.216  0.00  0.00           C+0
HETATM   28  H   UNK     0      -3.048   1.812   0.092  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.263   1.161   1.206  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.738   0.298   0.958  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.724   1.508   3.127  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.468   2.090   2.034  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.223   3.483   2.283  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.087   5.491   2.652  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.443   3.862   2.676  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.827   5.189   3.733  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.652   6.843   2.013  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.508   6.439   0.017  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.615   4.222  -0.198  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.349   3.437   0.725  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.848   4.263  -0.267  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.297   5.908  -2.350  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.389   1.313  -0.358  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.056   0.084  -2.820  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.208  -1.086  -0.279  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.542  -2.265  -2.516  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.510  -4.011  -0.932  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.906  -2.595  -3.117  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.043  -4.061  -2.927  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.730  -2.968  -0.679  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.297  -4.100  -1.926  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.111  -6.502   1.992  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.292  -7.260   0.612  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.398  -6.137   1.702  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1   31   32                                             
CONECT    3    4    2   33                                                  
CONECT    4    5    3   34                                                  
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   37                                                  
CONECT    7    8    6   38                                                  
CONECT    8    7    9   39   40                                             
CONECT    9   11   16   10    8                                             
CONECT   10    9   41                                                       
CONECT   11    9   12   42                                                  
CONECT   12   14   13   11                                                  
CONECT   13   12                                                            
CONECT   14   16   15   12                                                  
CONECT   15   14                                                            
CONECT   16    9   14   17                                                  
CONECT   17   16   18   43                                                  
CONECT   18   19   17   44                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   22   21   46                                             
CONECT   21   20   47                                                       
CONECT   22   20   23   48   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   52   53   54                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

RDKit          3D

54 54  0  0  0  0  0  0  0  0999 V2000
   -3.1876    1.2923    1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    2.0584    2.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1345    3.4352    2.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    4.5898    2.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    4.7976    2.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4784    5.8025    1.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1807    5.5697    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    4.2270   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    3.8868   -1.3178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6412    3.8170   -1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    4.8705   -2.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    4.3396   -3.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771    5.1828   -5.0435 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    2.8975   -3.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    2.1269   -3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5302    0.0908   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.0730   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -2.4048   -1.7568 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3573   -3.0839   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.2156   -2.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160   -3.7530   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -4.9349   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -5.5362   -0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7660   -5.2439    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561   -6.3495    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.8119    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632    1.1614    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.2980    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7241    1.5078    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    2.0899    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229    3.4832    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871    5.4906    2.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    3.8622    2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    5.1889    3.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    6.8433    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    6.4385    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    4.2219   -0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489    3.4367    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    4.2629   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969    5.9077   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    1.3128   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    0.0839   -2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -1.0861   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.2653   -2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -4.0112   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9063   -2.5951   -3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427   -4.0611   -2.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -2.9678   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2973   -4.0998   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -6.5015    1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -7.2599    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -6.1368    1.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0
  5  4  1  0
 19 20  1  0
 20 22  1  0
  4  3  2  0
 22 23  1  0
  6  5  1  0
 23 24  1  0
 11  9  1  0
 24 26  1  0
  9 16  1  0
 24 25  2  0
 16 14  1  0
 14 15  2  0
 14 12  1  0
 12 13  1  0
  7  8  1  0
  9 10  1  1
 16 17  2  0
 20 21  1  0
  9  8  1  0
  7  6  2  0
 26 27  1  0
 17 18  1  0
  3  2  1  0
 12 11  2  0
  2  1  1  0
  7 38  1  0
  6 37  1  0
  5 35  1  0
  5 36  1  0
  4 34  1  0
  3 33  1  0
  8 39  1  0
  8 40  1  0
 11 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  6
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 10 41  1  0
 21 47  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
  2 31  1  0
  2 32  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoic acid	Generator

Chemical Formula

C₂₁H₂₇BrO₅

Average Mass

439.3460 Da

Monoisotopic Mass

438.10419 Da

IUPAC Name

methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

Traditional Name

methyl (4S,5E)-7-[(1Z,2R)-4-bromo-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dien-1-yl]-5-oxocyclopent-3-en-1-ylidene]-4-hydroxyhept-5-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C1/C(=O)C(Br)=C([H])[C@]1(O[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C21H27BrO5/c1-3-4-5-6-7-8-14-21(26)15-18(22)20(25)17(21)11-9-10-16(23)12-13-19(24)27-2/h4-5,7-11,15-16,23,26H,3,6,12-14H2,1-2H3/b5-4-,8-7-,10-9+,17-11+/t16-,21-/m1/s1

InChI Key

NQHVJZUAWWZJAE-NZZSBXOZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃Cl / CD₃OD = 4:1, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃Cl / CD₃OD = 4:1, 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
red sea corals	JEOL database	Rezanka, T., et al, Eur. J. Org. Chem. 2003, 309

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as clavulones and derivatives. These are ester derivatives of prostanoids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Clavulones and derivatives

Alternative Parents

Substituents

Clavulone
Fatty acid ester
Fatty acid methyl ester
Alpha-haloketone
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Vinyl bromide
Monocarboxylic acid or derivatives
Vinyl halide
Bromoalkene
Haloalkene
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organobromide
Organohalogen compound
Organic oxide
Organic oxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.93	ALOGPS
logP	3.56	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	114.83 m³·mol⁻¹	ChemAxon
Polarizability	43.8 Å³	ChemAxon
Number of Rings	1	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

9147402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10972194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rezanka, T., et al. (2003). Rezanka, T., et al, Eur. J. Org. Chem. 2003, 309. Eur. J. Org. Chem..

Showing NP-Card for (4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3 (NP0026323)

MOL for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

3D MOL for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

3D SDF for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

3D-SDF for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

PDB for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

3D PDB for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

SMILES for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

INCHI for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

Structure for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)

3D Structure for NP0026323 ((4S,5E,7Z,12R,14Z,17Z)-4-hydroxy-17,18-didehydrobromovulone-3)