MiMeDB: Showing metabocard for Shikometabolin C (MMDBc0010580)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:42:33 UTC

Update Date

2022-08-31 06:31:56 UTC

Metabolite ID

MMDBc0010580

Metabolite Identification

Common Name

Shikometabolin C

Description

Shikometabolin C belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Shikometabolin C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104422D          

 44 48  0  0  1  0            999 V2000
   -1.2375   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7750   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -3.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  6  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  2  0  0  0  0
 28 23  1  0  0  0  0
 29 22  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  1  0  0  0
 32 16  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  2  0  0  0  0
 34 19  2  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 31  2  0  0  0  0
 41  5  1  0  0  0  0
 42 11  1  0  0  0  0
 16 43  1  1  0  0  0
 27 44  1  1  0  0  0
M  END


  Mrv1652305152104422D          

 44 48  0  0  1  0            999 V2000
   -1.2375   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3000   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7750   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0713   -2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -3.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.6829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  2  0  0  0  0
 11  5  2  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  6  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  2  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 17  2  0  0  0  0
 28 23  1  0  0  0  0
 29 22  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 32 11  1  1  0  0  0
 32 16  1  0  0  0  0
 32 27  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  2  0  0  0  0
 34 19  2  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 31  2  0  0  0  0
 41  5  1  0  0  0  0
 42 11  1  0  0  0  0
 16 43  1  1  0  0  0
 27 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010580

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C=C(C)C)=C([H])[C@@]12C(=O)C3=C(O)C=CC(O)=C3C(=O)[C@]1([H])C1=C(O)C3=C(C(=O)C=CC3=O)C(O)=C1C[C@]2([H])C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O8/c1-14(2)6-5-11-32-16(12-15(3)4)13-17-22(29(38)24-19(34)8-7-18(33)23(24)28(17)37)27(32)30(39)25-20(35)9-10-21(36)26(25)31(32)40/h5-12,16,27,35-38H,13H2,1-4H3/b11-5+/t16-,27-,32-/m0/s1

> <INCHI_KEY>
WPWUAMXXODEDQZ-NAFBJLCISA-N

> <FORMULA>
C32H28O8

> <MOLECULAR_WEIGHT>
540.568

> <EXACT_MASS>
540.178417862

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.2980281242275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dien-1-yl]-7-(2-methylprop-1-en-1-yl)-1,4,6,7,7a,8,13,13a-octahydropentaphene-1,4,8,13-tetrone

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
7.224435140333332

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.872028015983286

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.767951944390164

> <JCHEM_PKA_STRONGEST_BASIC>
-5.558547394041853

> <JCHEM_POLAR_SURFACE_AREA>
149.20000000000002

> <JCHEM_REFRACTIVITY>
154.2144

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dien-1-yl]-7-(2-methylprop-1-en-1-yl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.310  -8.208   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -9.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -8.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770  -5.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -6.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.780  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.010  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.310  -5.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  -6.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -5.541   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.540  -6.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850  -8.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.850  -5.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.160  -4.207   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.010  -2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.470  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.770  -0.206   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.390  -2.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.470  -2.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.700  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.770  -2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.850  -2.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.700  -4.207   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.160  -1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.540  -4.207   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.080  -4.207   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.780  -4.207   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       7.700   1.127   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.540   1.127   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.540  -4.207   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.470  -5.541   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.390  -0.206   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.850  -0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.133  -4.834   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      -0.762  -5.702   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.540  -6.875   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.620  -6.875   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.310  -2.874   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6   11   41                                                  
CONECT    6    5   14                                                       
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   21                                                       
CONECT   11    5   32   42                                                  
CONECT   12   15   16                                                       
CONECT   13   16   17                                                       
CONECT   14    1    2    6                                                  
CONECT   15    3    4   12                                                  
CONECT   16   12   13   32   43                                             
CONECT   17   13   22   28                                                  
CONECT   18    7   23   33                                                  
CONECT   19    8   24   34                                                  
CONECT   20    9   25   35                                                  
CONECT   21   10   26   36                                                  
CONECT   22   17   27   29                                                  
CONECT   23   18   24   28                                                  
CONECT   24   19   23   29                                                  
CONECT   25   20   26   30                                                  
CONECT   26   21   25   31                                                  
CONECT   27   22   30   32   44                                             
CONECT   28   17   23   37                                                  
CONECT   29   22   24   38                                                  
CONECT   30   25   27   39                                                  
CONECT   31   26   32   40                                                  
CONECT   32   11   16   27   31                                             
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41    5                                                            
CONECT   42   11                                                            
CONECT   43   16                                                            
CONECT   44   27                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₂₈O₈

Average Mass

540.568

Monoisotopic Mass

540.178417862

IUPAC Name

(7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dien-1-yl]-7-(2-methylprop-1-en-1-yl)-1,4,6,7,7a,8,13,13a-octahydropentaphene-1,4,8,13-tetrone

Traditional Name

(7R,7aS,13aR)-5,9,12,14-tetrahydroxy-7a-[(1E)-4-methylpenta-1,3-dien-1-yl]-7-(2-methylprop-1-en-1-yl)-7,13a-dihydro-6H-pentaphene-1,4,8,13-tetrone

CAS Registry Number

Not Available

SMILES

[H]C(C=C(C)C)=C([H])[C@@]12C(=O)C3=C(O)C=CC(O)=C3C(=O)[C@]1([H])C1=C(O)C3=C(C(=O)C=CC3=O)C(O)=C1C[C@]2([H])C=C(C)C

InChI Identifier

InChI=1S/C32H28O8/c1-14(2)6-5-11-32-16(12-15(3)4)13-17-22(29(38)24-19(34)8-7-18(33)23(24)28(17)37)27(32)30(39)25-20(35)9-10-21(36)26(25)31(32)40/h5-12,16,27,35-38H,13H2,1-4H3/b11-5+/t16-,27-,32-/m0/s1

InChI Key

WPWUAMXXODEDQZ-NAFBJLCISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,4-anthraquinone
Anthraquinone
9,10-anthraquinone
Phenanthrene
Tetralin
Naphthalene
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted 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	0.033 g/L	ALOGPS
logP	4.17	ALOGPS
logP	7.22	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	154.21 m³·mol⁻¹	ChemAxon
Polarizability	56.3 Å³	ChemAxon
Number of Rings	5	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_2_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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

78437466

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585895

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 C (MMDBc0010580)

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