NP-MRD: Showing NP-Card for xestospongiene T/U (NP0040191)

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Record Information

Version

2.0

Created at

2021-06-20 22:25:23 UTC

Updated at

2021-06-30 00:13:58 UTC

NP-MRD ID

NP0040191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

xestospongiene T/U

Provided By

JEOL Database JEOL Logo

Description

Xestospongiene T belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. xestospongiene T/U is found in Xestospongia testudinaria. xestospongiene T/U was first documented in 2011 (Jiang, W., et al.). Based on a literature review very few articles have been published on Xestospongiene T.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100253D          

 48 47  0  0  0  0            999 V2000
   -4.2566    3.1095   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.7147   -4.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    3.6877   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    4.8158   -3.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.1680   -3.3319 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0627    4.0869   -2.4292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4277    4.1524   -0.9796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2744    2.8651   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    1.8079    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.5537    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.5932    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.9586    0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4217   -2.6243    0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.2417    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.8618    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4081   -3.1199   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -2.2760    0.0969 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2867   -3.2730   -0.4896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6745   -2.6909   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -2.9796    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.1503    1.7661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -2.3339    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -2.3655   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -3.2637   -2.4852 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    2.2594   -4.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    3.3759   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    3.9436   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    2.1637   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.0907   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    3.7418   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    5.1024   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    4.4765   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    4.9122   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.5556    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.5713   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.8931    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -2.8052    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.4860    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.1748    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -3.8364    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.2980   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.9890    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.3707   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.5258   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -4.2131    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.9602   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.7930    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -1.8482   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 15 12  1  0  0  0  0
  9  8  3  0  0  0  0
 19 18  1  0  0  0  0
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 11 10  2  0  0  0  0
  5  3  1  0  0  0  0
 18 17  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
 20 19  2  0  0  0  0
  3  4  2  0  0  0  0
 20 21  1  0  0  0  0
 13 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 23  2  0  0  0  0
 15 16  1  0  0  0  0
 23 48  1  0  0  0  0
 22 20  1  0  0  0  0
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 17 43  1  0  0  0  0
 15 40  1  0  0  0  0
 12 36  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
 16 41  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.2566    3.1095   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.7147   -4.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    3.6877   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    4.8158   -3.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.1680   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0101    0.5537    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8685   -2.8618    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -3.1199   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -2.2760    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -3.2730   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.6909   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -2.9796    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.1503    1.7661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -2.3339    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -2.3655   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7699    2.2594   -4.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    3.3759   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    3.9436   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    2.1637   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.0907   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3310    0.5556    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.5713   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.8931    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 18  1  0
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 14 37  1  0
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 14 39  1  0
M  END


  Mrv1652306212100253D          

 48 47  0  0  0  0            999 V2000
   -4.2566    3.1095   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.7147   -4.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 46  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 15 40  1  0  0  0  0
 12 36  1  0  0  0  0
 11 35  1  0  0  0  0
 10 34  1  0  0  0  0
 16 41  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040191

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24Br2O4/c1-23-17(16(21)10-8-9-15(20)13-14-19)11-6-4-3-5-7-12-18(22)24-2/h6,9,11,13-14,16-17,21H,5,7-8,10,12H2,1-2H3/b11-6+,14-13-,15-9-/t16-,17+/m0/s1

> <INCHI_KEY>
BIGXACZUEACJGU-BTGVJDJQSA-N

> <FORMULA>
C18H24Br2O4

> <MOLECULAR_WEIGHT>
464.194

> <EXACT_MASS>
462.004135

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5510374618906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (7E,9R,10S,13Z,15Z)-14,16-dibromo-10-hydroxy-9-methoxyhexadeca-7,13,15-trien-5-ynoate

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.180140552333332

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.130982555984883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1789082300122127

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
106.27340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (7E,9R,10S,13Z,15Z)-14,16-dibromo-10-hydroxy-9-methoxyhexadeca-7,13,15-trien-5-ynoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.2566    3.1095   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.7147   -4.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    3.6877   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    4.8158   -3.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.1680   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    4.0869   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    4.1524   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    2.8651   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    1.8079    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.5537    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.5932    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.9586    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -2.6243    0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.2417    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.8618    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -3.1199   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -2.2760    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -3.2730   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.6909   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -2.9796    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.1503    1.7661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -2.3339    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -2.3655   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -3.2637   -2.4852 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    2.2594   -4.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    3.3759   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    3.9436   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    2.1637   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.0907   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    3.7418   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    5.1024   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    4.4765   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    4.9122   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.5556    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.5713   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.8931    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -2.8052    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.4860    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.1748    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -3.8364    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.2980   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.9890    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.3707   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.5258   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -4.2131    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.9602   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.7930    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -1.8482   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 15 12  1  0
  9  8  3  0
 19 18  1  0
  8  7  1  0
 12 11  1  0
  7  6  1  0
  6  5  1  0
 11 10  2  0
  5  3  1  0
 18 17  1  0
  3  2  1  0
 10  9  1  0
  2  1  1  0
 20 19  2  0
  3  4  2  0
 20 21  1  0
 13 14  1  0
 17 15  1  0
 22 23  2  0
 15 16  1  0
 23 48  1  0
 22 20  1  0
 23 24  1  0
 22 47  1  0
 19 46  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 15 40  1  0
 12 36  1  0
 11 35  1  0
 10 34  1  0
 16 41  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.257   3.110  -4.451  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.914   2.715  -4.166  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.163   3.688  -3.578  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.554   4.816  -3.314  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.766   3.168  -3.332  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.063   4.087  -2.429  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.428   4.152  -0.980  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.274   2.865  -0.287  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.153   1.808   0.269  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.010   0.554   0.918  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.284  -0.593   0.279  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.148  -1.959   0.900  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.422  -2.624   0.805  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.324  -2.242   1.837  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.869  -2.862   0.149  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.408  -3.120  -1.186  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.283  -2.276   0.097  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.287  -3.273  -0.490  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.675  -2.691  -0.512  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.702  -2.980   0.307  0.00  0.00           C+0
HETATM   21 Br   UNK     0       5.567  -4.150   1.766  0.00  0.00          Br+0
HETATM   22  C   UNK     0       6.994  -2.334   0.174  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.818  -2.365  -0.882  0.00  0.00           C+0
HETATM   24 Br   UNK     0       7.571  -3.264  -2.485  0.00  0.00          Br+0
HETATM   25  H   UNK     0      -4.770   2.259  -4.909  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.783   3.376  -3.529  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.268   3.944  -5.160  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.829   2.164  -2.900  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.272   3.091  -4.308  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.105   3.742  -2.445  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.062   5.102  -2.845  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.473   4.476  -0.935  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.157   4.912  -0.448  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.331   0.556   1.948  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.623  -0.571  -0.755  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.161  -1.893   1.951  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.251  -2.805   1.705  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.907  -2.486   2.820  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.557  -1.175   1.780  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.892  -3.836   0.653  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.549  -3.298  -1.091  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.596  -1.989   1.108  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.291  -1.371  -0.523  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.010  -3.526  -1.521  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.250  -4.213   0.070  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.831  -1.960  -1.305  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.325  -1.793   1.060  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.771  -1.848  -0.850  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   28   29                                             
CONECT    6    7    5   30   31                                             
CONECT    7    8    6   32   33                                             
CONECT    8    9    7                                                       
CONECT    9    8   10                                                       
CONECT   10   11    9   34                                                  
CONECT   11   12   10   35                                                  
CONECT   12   13   15   11   36                                             
CONECT   13   12   14                                                       
CONECT   14   13   37   38   39                                             
CONECT   15   12   17   16   40                                             
CONECT   16   15   41                                                       
CONECT   17   18   15   42   43                                             
CONECT   18   19   17   44   45                                             
CONECT   19   18   20   46                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   23   20   47                                                  
CONECT   23   22   48   24                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   14                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

RDKit          3D

48 47  0  0  0  0  0  0  0  0999 V2000
   -4.2566    3.1095   -4.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144    2.7147   -4.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1627    3.6877   -3.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543    4.8158   -3.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    3.1680   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    4.0869   -2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277    4.1524   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744    2.8651   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533    1.8079    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0101    0.5537    0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -0.5932    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483   -1.9586    0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217   -2.6243    0.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.2417    1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685   -2.8618    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -3.1199   -1.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826   -2.2760    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867   -3.2730   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -2.6909   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7016   -2.9796    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -4.1503    1.7661 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -2.3339    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181   -2.3655   -0.8816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -3.2637   -2.4852 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7699    2.2594   -4.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826    3.3759   -3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    3.9436   -5.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    2.1637   -2.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    3.0907   -4.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    3.7418   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620    5.1024   -2.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    4.4765   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    4.9122   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.5556    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6225   -0.5713   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -1.8931    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -2.8052    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9073   -2.4860    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5574   -1.1748    1.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918   -3.8364    0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -3.2980   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.9890    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.3707   -0.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0105   -3.5258   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -4.2131    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311   -1.9602   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247   -1.7930    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710   -1.8482   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 15 12  1  0
  9  8  3  0
 19 18  1  0
  8  7  1  0
 12 11  1  0
  7  6  1  0
  6  5  1  0
 11 10  2  0
  5  3  1  0
 18 17  1  0
  3  2  1  0
 10  9  1  0
  2  1  1  0
 20 19  2  0
  3  4  2  0
 20 21  1  0
 13 14  1  0
 17 15  1  0
 22 23  2  0
 15 16  1  0
 23 48  1  0
 22 20  1  0
 23 24  1  0
 22 47  1  0
 19 46  1  0
 18 44  1  0
 18 45  1  0
 17 42  1  0
 17 43  1  0
 15 40  1  0
 12 36  1  0
 11 35  1  0
 10 34  1  0
 16 41  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  5 28  1  0
  5 29  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₄Br₂O₄

Average Mass

464.1940 Da

Monoisotopic Mass

462.00414 Da

IUPAC Name

methyl (7E,9R,10S,13Z,15Z)-14,16-dibromo-10-hydroxy-9-methoxyhexadeca-7,13,15-trien-5-ynoate

Traditional Name

methyl (7E,9R,10S,13Z,15Z)-14,16-dibromo-10-hydroxy-9-methoxyhexadeca-7,13,15-trien-5-ynoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])C(\[H])=C(/Br)\C(\[H])=C(\[H])Br)[C@]([H])(OC([H])([H])[H])C(\[H])=C(/[H])C#CC([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C18H24Br2O4/c1-23-17(16(21)10-8-9-15(20)13-14-19)11-6-4-3-5-7-12-18(22)24-2/h6,9,11,13-14,16-17,21H,5,7-8,10,12H2,1-2H3/b11-6+,14-13-,15-9-/t16-,17+/m0/s1

InChI Key

BIGXACZUEACJGU-BTGVJDJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xestospongia testudinaria	JEOL database	Jiang, W., et al, Tetrahedron 67, 58 (2011).

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Vinyl bromide
Vinyl halide
Bromoalkene
Haloalkene
Organohalogen compound
Organobromide
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	4.65	ALOGPS
logP	4.18	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	106.27 m³·mol⁻¹	ChemAxon
Polarizability	41.55 Å³	ChemAxon
Number of Rings	0	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

27025269

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51002950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang, W., et al. (2011). Jiang, W., et al, Tetrahedron 67, 58 (2011).. Tetrahedron.

Showing NP-Card for xestospongiene T/U (NP0040191)

MOL for NP0040191 (xestospongiene T/U)

3D MOL for NP0040191 (xestospongiene T/U)

3D SDF for NP0040191 (xestospongiene T/U)

3D-SDF for NP0040191 (xestospongiene T/U)

PDB for NP0040191 (xestospongiene T/U)

3D PDB for NP0040191 (xestospongiene T/U)

SMILES for NP0040191 (xestospongiene T/U)

INCHI for NP0040191 (xestospongiene T/U)

Structure for NP0040191 (xestospongiene T/U)

3D Structure for NP0040191 (xestospongiene T/U)