NP-MRD: Showing NP-Card for Cochlearol L (NP0018973)

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Record Information

Version

2.0

Created at

2021-01-06 04:32:31 UTC

Updated at

2021-07-15 17:29:41 UTC

NP-MRD ID

NP0018973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochlearol L

Provided By

NPAtlas

Description

Cochlearol L belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Cochlearol L is found in Ganoderma. Based on a literature review very few articles have been published on Cochlearol L.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104403D          

 43 44  0  0  0  0            999 V2000
   -1.9053    2.6953    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.2431    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.9805    0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0710    0.2281    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1741   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8299   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -1.1844   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -1.1423    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.7715    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.0942    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2352    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1503    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.2135   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.0388   -0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5010   -0.1807   -0.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702   -0.8566   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.4353   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5652    0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9029    1.3441    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.3185   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.1919   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0086   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.3018    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.7583    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8240    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.0505   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9770   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6610    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.0027    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.0625    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1045    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9280   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.4064    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0692   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.7996   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7628   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.9609   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -0.7178   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.0790    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.1089    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    1.2029    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.0845    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23  3  1  0  0  0  0
 10  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.9053    2.6953    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.2431    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.9805    0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0710    0.2281    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1741   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8299   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -1.1844   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -1.1423    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.7715    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.0942    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2352    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1503    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.2135   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.0388   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.1807   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8566   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.4353   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5652    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.3441    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.3185   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.1919   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0086   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.3018    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.7583    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8240    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.0505   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9770   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6610    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.0027    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.0625    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1045    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9280   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.4064    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0692   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.7996   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7628   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.9609   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -0.7178   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.0790    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.1089    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    1.2029    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.0845    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23  3  1  0
 10  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
M  END


  Mrv1652306242104403D          

 43 44  0  0  0  0            999 V2000
   -1.9053    2.6953    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.2431    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.9805    0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0710    0.2281    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1741   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8299   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -1.1844   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -1.1423    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.7715    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.0942    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2352    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1503    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.2135   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.0388   -0.3728 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5010   -0.1807   -0.9420 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702   -0.8566   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.4353   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5652    0.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9029    1.3441    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.3185   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.1919   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0086   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.3018    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.7583    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8240    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.0505   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9770   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6610    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.0027    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.0625    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1045    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9280   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.4064    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0692   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.7996   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7628   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.9609   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -0.7178   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.0790    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.1089    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    1.2029    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.0845    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23  3  1  0  0  0  0
 10  4  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  5 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(O[H])C(=C1[H])[C@]1(OC([H])([H])[H])OC(=O)C(=C1[H])C([H])([H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-11(10-18)4-3-5-12-9-17(22-2,23-16(12)21)14-8-13(19)6-7-15(14)20/h4,6-9,18-20H,3,5,10H2,1-2H3/b11-4-/t17-/m1/s1

> <INCHI_KEY>
UDTACTJGELZAGR-WCIBSUBMSA-N

> <FORMULA>
C17H20O6

> <MOLECULAR_WEIGHT>
320.341

> <EXACT_MASS>
320.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37428196367358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-5-(2,5-dihydroxyphenyl)-3-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methoxy-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
2.941661202333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.087139347657256

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.072877040250392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068385683906

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
85.64489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(2,5-dihydroxyphenyl)-3-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methoxyfuran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
   -1.9053    2.6953    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.2431    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.9805    0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0710    0.2281    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1741   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8299   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -1.1844   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -1.1423    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.7715    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.0942    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2352    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1503    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.2135   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.0388   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.1807   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8566   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.4353   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5652    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.3441    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.3185   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.1919   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0086   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.3018    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.7583    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8240    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.0505   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9770   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6610    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.0027    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.0625    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1045    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9280   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.4064    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0692   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.7996   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7628   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.9609   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -0.7178   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.0790    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.1089    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    1.2029    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.0845    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23  3  1  0
 10  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.905   2.695   1.778  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.739   2.243   0.548  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.815   0.981   0.119  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.071   0.228   0.323  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.817  -0.174  -0.795  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.004  -0.830  -0.738  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.665  -1.184  -1.910  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.549  -1.142   0.485  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.858  -0.772   1.618  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.631  -0.094   1.535  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.999   0.235   2.703  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.645   0.150   0.589  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.118  -0.214  -0.394  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.374  -1.039  -0.373  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.501  -0.181  -0.942  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770  -0.857  -0.977  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.862  -0.563  -0.348  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.111  -1.435  -0.542  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.997   0.565   0.586  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.903   1.344   0.802  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.441   0.319  -1.611  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.003   0.192  -2.805  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.566   1.009  -1.287  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.270   2.302   2.596  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.969   2.758   2.079  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.594   3.824   1.738  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.427   0.051  -1.796  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.304  -0.977  -2.825  0.00  0.00           H+0
HETATM   29  H   UNK     0      -6.489  -1.661   0.510  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.260  -1.003   2.595  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.292   0.063   3.630  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.475  -0.105   1.627  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.258  -1.928  -1.027  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.599  -1.406   0.638  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.195  -0.069  -2.058  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.393   0.800  -0.533  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.833  -1.763  -1.635  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.054  -1.961  -1.506  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.953  -0.718  -0.582  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.268  -2.079   0.336  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.257   0.109   1.591  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.906   1.203   0.299  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.429   1.085   1.607  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   12   23                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   28                                                       
CONECT    8    6    9   29                                                  
CONECT    9    8   10   30                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   31                                                       
CONECT   12    3   13   32                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   33   34                                             
CONECT   15   14   16   35   36                                             
CONECT   16   15   17   37                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   38   39   40                                             
CONECT   19   17   20   41   42                                             
CONECT   20   19   43                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    3                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    5                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
CONECT   31   11                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

RDKit          3D

43 44  0  0  0  0  0  0  0  0999 V2000
   -1.9053    2.6953    1.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389    2.2431    0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    0.9805    0.1186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0710    0.2281    0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8173   -0.1741   -0.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038   -0.8299   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646   -1.1844   -1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -1.1423    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -0.7715    1.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6311   -0.0942    1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    0.2352    2.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454    0.1503    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -0.2135   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3742   -1.0388   -0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -0.1807   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.8566   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -0.5630   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -1.4353   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965    0.5652    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9029    1.3441    0.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    0.3185   -1.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.1919   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.0086   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    2.3018    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689    2.7583    2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939    3.8240    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273    0.0505   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042   -0.9770   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4894   -1.6610    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2601   -1.0027    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920    0.0625    3.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.1045    1.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -1.9280   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.4064    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949   -0.0692   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930    0.7996   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -1.7628   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544   -1.9609   -1.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9532   -0.7178   -0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -2.0790    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2574    0.1089    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    1.2029    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    1.0845    1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
 23  3  1  0
 10  4  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 11 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₆

Average Mass

320.3410 Da

Monoisotopic Mass

320.12599 Da

IUPAC Name

(5R)-5-(2,5-dihydroxyphenyl)-3-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methoxy-2,5-dihydrofuran-2-one

Traditional Name

(5R)-5-(2,5-dihydroxyphenyl)-3-[(3Z)-5-hydroxy-4-methylpent-3-en-1-yl]-5-methoxyfuran-2-one

CAS Registry Number

Not Available

SMILES

COC1(OC(=O)C(CC\C=C(\C)CO)=C1)C1=C(O)C=CC(O)=C1

InChI Identifier

InChI=1S/C17H20O6/c1-11(10-18)4-3-5-12-9-17(22-2,23-16(12)21)14-8-13(19)6-7-15(14)20/h4,6-9,18-20H,3,5,10H2,1-2H3/b11-4-

InChI Key

UDTACTJGELZAGR-WCIBSUBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma	NPAtlas	30521858

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Benzylether
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Benzenoid
2-furanone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	1.9	ALOGPS
logP	2.94	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.07	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.64 m³·mol⁻¹	ChemAxon
Polarizability	33.37 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA026904

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683311

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochlearol L (NP0018973)

MOL for NP0018973 (Cochlearol L)

3D MOL for NP0018973 (Cochlearol L)

3D SDF for NP0018973 (Cochlearol L)

3D-SDF for NP0018973 (Cochlearol L)

PDB for NP0018973 (Cochlearol L)

3D PDB for NP0018973 (Cochlearol L)

SMILES for NP0018973 (Cochlearol L)

INCHI for NP0018973 (Cochlearol L)

Structure for NP0018973 (Cochlearol L)

3D Structure for NP0018973 (Cochlearol L)