MiMeDB: Showing metabocard for Shikometabolin D (MMDBc0002004)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:35:20 UTC

Update Date

2022-08-31 06:18:50 UTC

Metabolite ID

MMDBc0002004

Metabolite Identification

Common Name

Shikometabolin D

Description

Shikometabolin D belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Shikometabolin D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122352D          

 44 49  0  0  1  0            999 V2000
    0.4522   -6.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -5.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -6.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -5.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3704   -3.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2499   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -4.5324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8183   -3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -4.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1240   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -3.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -4.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -5.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -5.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -2.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -4.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  1  0  0  0
 14 10  1  1  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  2  0  0  0  0
 30 24  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  2  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  2  0  0  0  0
 37 29  2  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  2  0  0  0  0
 13 41  1  6  0  0  0
 14 42  1  6  0  0  0
 19 43  1  6  0  0  0
 21 44  1  6  0  0  0
M  END


  Mrv1652305142122352D          

 44 49  0  0  1  0            999 V2000
    0.4522   -6.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408   -1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9662   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -5.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990   -2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -6.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -5.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3704   -3.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2499   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -4.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -4.5324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8183   -3.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -4.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1240   -3.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098   -3.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778   -3.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -4.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -2.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398   -5.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -5.9657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6187   -5.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -2.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -5.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -2.9913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -3.7788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -4.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  1  0  0  0
 14 10  1  1  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  1  0  0  0  0
 25 17  2  0  0  0  0
 25 23  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  2  0  0  0  0
 27 19  1  0  0  0  0
 27 22  1  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 22  2  0  0  0  0
 30 24  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  2  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 15  1  0  0  0  0
 34 16  2  0  0  0  0
 35 17  1  0  0  0  0
 36 18  2  0  0  0  0
 37 29  2  0  0  0  0
 38 30  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  2  0  0  0  0
 13 41  1  6  0  0  0
 14 42  1  6  0  0  0
 19 43  1  6  0  0  0
 21 44  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0002004

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C=C(C)C)C2=C(O)C3=C(C(=O)C=CC3=O)C(O)=C2[C@]2([H])C1=C1C(=O)C3=C(O)C=CC(O)=C3C(=O)[C@]1([H])[C@]2([H])C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O8/c1-11(2)9-13-19-20(28-21(13)29(37)23-15(33)5-7-17(35)25(23)32(28)40)14(10-12(3)4)22-27(19)31(39)26-18(36)8-6-16(34)24(26)30(22)38/h5-10,13-14,19,21,33,35,38-39H,1-4H3/t13-,14-,19+,21-/m1/s1

> <INCHI_KEY>
QOXNFNWMCYLIIX-WVXNDRGBSA-N

> <FORMULA>
C32H26O8

> <MOLECULAR_WEIGHT>
538.552

> <EXACT_MASS>
538.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.38623750289757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
6.345266427333333

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.472834783754122

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.895994139795942

> <JCHEM_PKA_STRONGEST_BASIC>
-5.559302970342061

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
151.8477

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       0.844 -11.665   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.629 -13.648   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.714  -3.922   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.929  -1.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.579  -8.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.137  -7.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.418  -6.888   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.976  -8.699   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.453 -11.111   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.105  -4.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.309 -12.142   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.249  -3.446   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.133  -9.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.425  -5.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.333  -9.325   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.891  -6.262   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.011  -6.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.569  -9.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.164  -8.461   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.394  -7.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.727  -8.978   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.832  -6.609   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.926  -8.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.484  -6.888   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.765  -7.168   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.323  -8.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.670  -8.141   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.888  -7.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.320  -9.604   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.238  -5.983   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.916  -9.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.642  -6.541   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.494 -10.857   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.052  -4.731   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.850  -4.731   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.408 -10.857   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.158 -11.136   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.400  -4.451   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.755 -10.578   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.803  -5.010   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.621 -10.004   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.937  -5.584   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.791  -7.054   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.481  -8.073   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5    7   15                                                       
CONECT    6    8   16                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   11   13                                                       
CONECT   10   12   14                                                       
CONECT   11    1    2    9                                                  
CONECT   12    3    4   10                                                  
CONECT   13    9   19   21   41                                             
CONECT   14   10   20   22   42                                             
CONECT   15    5   23   33                                                  
CONECT   16    6   24   34                                                  
CONECT   17    7   25   35                                                  
CONECT   18    8   26   36                                                  
CONECT   19   13   20   27   43                                             
CONECT   20   14   19   28                                                  
CONECT   21   13   28   29   44                                             
CONECT   22   14   27   30                                                  
CONECT   23   15   25   29                                                  
CONECT   24   16   26   30                                                  
CONECT   25   17   23   32                                                  
CONECT   26   18   24   31                                                  
CONECT   27   19   22   31                                                  
CONECT   28   20   21   32                                                  
CONECT   29   21   23   37                                                  
CONECT   30   22   24   38                                                  
CONECT   31   26   27   39                                                  
CONECT   32   25   28   40                                                  
CONECT   33   15                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   29                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   32                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₂₆O₈

Average Mass

538.552

Monoisotopic Mass

538.162767797

IUPAC Name

(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone

Traditional Name

(11R,12R,13S,24R)-5,8,15,22-tetrahydroxy-12,24-bis(2-methylprop-1-en-1-yl)hexacyclo[11.11.0.0^{2,11}.0^{4,9}.0^{14,23}.0^{16,21}]tetracosa-1,4,6,8,14,16(21),18,22-octaene-3,10,17,20-tetrone

CAS Registry Number

Not Available

SMILES

[H][C@]1(C=C(C)C)C2=C(O)C3=C(C(=O)C=CC3=O)C(O)=C2[C@]2([H])C1=C1C(=O)C3=C(O)C=CC(O)=C3C(=O)[C@]1([H])[C@]2([H])C=C(C)C

InChI Identifier

InChI=1S/C32H26O8/c1-11(2)9-13-19-20(28-21(13)29(37)23-15(33)5-7-17(35)25(23)32(28)40)14(10-12(3)4)22-27(19)31(39)26-18(36)8-6-16(34)24(26)30(22)38/h5-10,13-14,19,21,33,35,38-39H,1-4H3/t13-,14-,19+,21-/m1/s1

InChI Key

QOXNFNWMCYLIIX-WVXNDRGBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Prenylbenzoquinol
Naphthoquinone
Tetralin
Naphthalene
Indane
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	4.16	ALOGPS
logP	6.35	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.9	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	151.85 m³·mol⁻¹	ChemAxon
Polarizability	54.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Bacteroidetes	1	Human feces; Human ; Human urine	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436378

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583424

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Shikometabolin D (MMDBc0002004)

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