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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 19:11:31 UTC

Update Date

2022-09-22 18:35:01 UTC

HMDB ID

HMDB0341122

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Deacetoxy-7-Oxokhivorin

Description

7-Deacetoxy-7-Oxokhivorin belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 7-Deacetoxy-7-Oxokhivorin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092221492D          

 45 50  0  0  1  0            999 V2000
    0.8286    2.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2644    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
  9 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
M  END


  Mrv1652309092221492D          

 45 50  0  0  1  0            999 V2000
    0.8286    2.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9845   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2644    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8453   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7651   -0.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4149   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -2.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150   -1.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
  9 30  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  1  0  0  0
 21 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 41  1  6  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341122

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12O[C@@]11[C@@](C)(CCC3([H])[C@@]1(C)C(=O)CC1([H])C(C)(C)[C@@]([H])(C[C@]([H])(OC(C)=O)[C@]31C)OC(C)=O)[C@@]([H])(OC2=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18?,19?,21-,22+,23+,24-,27+,28-,29+,30-/m1/s1

> <INCHI_KEY>
IKFXPERBVFYFMS-DPILJLKXSA-N

> <FORMULA>
C30H38O9

> <MOLECULAR_WEIGHT>
542.625

> <EXACT_MASS>
542.251582804

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.145520158541736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,7R,8S,12S,13S,15R)-13-(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl acetate

> <JCHEM_LOGP>
3.4396811606666655

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.014827840195554

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872735093601899

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
134.52309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,7R,8S,12S,13S,15R)-13-(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  H   UNK     0       1.547   3.737   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.350   2.516   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.838  -1.849   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       5.870   1.643   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.227   2.886   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.854   3.971   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.391   0.770   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.346   3.664   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.216   3.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      10.911  -0.103   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       8.895  -1.849   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       7.383  -2.140   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.903  -3.013   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.887  -4.760   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.375  -0.976   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.415   1.352   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.919  -1.267   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.683  -0.976   0.000  0.00  0.00           H+0
HETATM   38  O   UNK     0      -0.179   0.479   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.683   3.098   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.326  -2.140   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.206  -3.403   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.277  -4.632   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.178  -4.128   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.148  -2.588   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   39                                             
CONECT    3    2    4                                                       
CONECT    4    3    2    5   11                                             
CONECT    5    4    6    7   36                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9                                                            
CONECT   11    9    4   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   30                                             
CONECT   17   16                                                            
CONECT   18   16   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   24    9   16   31                                             
CONECT   31   30                                                            
CONECT   32   21   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37   38   41                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39                                                            
CONECT   41   36   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₃₈O₉

Average Molecular Weight

542.625

Monoisotopic Molecular Weight

542.251582804

IUPAC Name

(1R,2R,4S,7R,8S,12S,13S,15R)-13-(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl acetate

Traditional Name

(1R,2R,4S,7R,8S,12S,13S,15R)-13-(acetyloxy)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,19-dioxo-3,6-dioxapentacyclo[9.8.0.0^{2,4}.0^{2,8}.0^{12,17}]nonadecan-15-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@@]11[C@@](C)(CCC3([H])[C@@]1(C)C(=O)CC1([H])C(C)(C)[C@@]([H])(C[C@]([H])(OC(C)=O)[C@]31C)OC(C)=O)[C@@]([H])(OC2=O)C1=COC=C1

InChI Identifier

InChI=1S/C30H38O9/c1-15(31)36-21-13-22(37-16(2)32)28(6)18-8-10-27(5)23(17-9-11-35-14-17)38-25(34)24-30(27,39-24)29(18,7)20(33)12-19(28)26(21,3)4/h9,11,14,18-19,21-24H,8,10,12-13H2,1-7H3/t18?,19?,21-,22+,23+,24-,27+,28-,29+,30-/m1/s1

InChI Key

IKFXPERBVFYFMS-DPILJLKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta_valerolactone
Dioxepane
Delta valerolactone
1,4-dioxepane
Pyran
Oxane
Heteroaromatic compound
Furan
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.44	ChemAxon
pKa (Strongest Acidic)	19.01	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.52 m³·mol⁻¹	ChemAxon
Polarizability	56.15 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	34436864	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5140680

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6708526

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864 ]

Showing metabocard for 7-Deacetoxy-7-Oxokhivorin (HMDB0341122)

MOL for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

3D MOL for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

3D SDF for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

3D-SDF for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

PDB for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

3D PDB for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

SMILES for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

INCHI for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

Structure for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

3D Structure for HMDB0341122 (7-Deacetoxy-7-Oxokhivorin)

Predicted Kovats Retention Indices