MiMeDB: Showing metabocard for Talaroketal B (MMDBc0014773)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:44:32 UTC

Update Date

2025-10-07 16:06:19 UTC

Metabolite ID

MMDBc0014773

Metabolite Identification

Common Name

Talaroketal B

Description

Talaroketal B is a secondary metabolite belonging to the class of terpenoids. There is limited literature available on this compound, indicating that further research is needed to fully understand its properties and potential biological significance.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107442D          

 53 61  0  0  1  0            999 V2000
    1.4324    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    2.5423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8232    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    2.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9401   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3238    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    1.4445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1352    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    1.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3821    1.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2664    4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    2.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6492    2.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0376    0.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9408    0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    4.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    4.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    3.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    2.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    3.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  6  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  2  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30 19  1  0  0  0  0
 31 18  1  0  0  0  0
 32 17  1  0  0  0  0
 33  9  1  6  0  0  0
 33 23  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 25  2  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
 34 41  1  6  0  0  0
 42  8  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 43 30  1  0  0  0  0
 44 13  1  0  0  0  0
 44 29  1  0  0  0  0
 45 26  1  0  0  0  0
 45 31  1  0  0  0  0
 46 27  1  0  0  0  0
 46 32  1  0  0  0  0
 12 47  1  1  0  0  0
 17 48  1  6  0  0  0
 24 49  1  6  0  0  0
 26 50  1  1  0  0  0
 28 51  1  6  0  0  0
 29 52  1  1  0  0  0
 32 53  1  6  0  0  0
M  END


  Mrv1652305152107442D          

 53 61  0  0  1  0            999 V2000
    1.4324    1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876    3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4489    3.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    2.5423    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8232    1.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6681   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7563    2.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9401   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    3.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4017    0.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1593    0.9880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3238    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4843    1.4445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1352    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3247    1.7619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3821    1.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2664    4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7507    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2178    2.8483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6492    2.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0376    0.9398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9408    0.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   -1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    4.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911    4.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4013   -0.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    3.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0636    3.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882    1.8358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4073    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    1.7182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9458    2.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    0.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122    0.6656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851    2.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    3.5262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  6  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  2  0  0  0  0
 19 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 20  2  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 27 21  2  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30 19  1  0  0  0  0
 31 18  1  0  0  0  0
 32 17  1  0  0  0  0
 33  9  1  6  0  0  0
 33 23  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 24  1  0  0  0  0
 34 28  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  1  0  0  0  0
 37 15  1  0  0  0  0
 38 25  2  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
 34 41  1  6  0  0  0
 42  8  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 43 30  1  0  0  0  0
 44 13  1  0  0  0  0
 44 29  1  0  0  0  0
 45 26  1  0  0  0  0
 45 31  1  0  0  0  0
 46 27  1  0  0  0  0
 46 32  1  0  0  0  0
 12 47  1  1  0  0  0
 17 48  1  6  0  0  0
 24 49  1  6  0  0  0
 26 50  1  1  0  0  0
 28 51  1  6  0  0  0
 29 52  1  1  0  0  0
 32 53  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014773

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CO[C@]2([H])OC3=C4C5=C(C(C)=CC(O)=C5C(=O)O[C@@]4([H])[C@]12[H])[C@@]1(OC)[C@@]2([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]5([C@@]2([H])OC(C)=O)[C@@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O12/c1-10-6-15(37)19-23-16(10)25(38)24-29(44-13(4)35)33(23,9-43-30(19)39)28-27-21-20-18(14(36)7-11(2)22(20)34(24,28)41-5)31(40)45-26(21)17-12(3)8-42-32(17)46-27/h6-7,12,17,24,26,28-29,32,36-37H,8-9H2,1-5H3/t12-,17-,24-,26-,28+,29-,32+,33-,34+/m0/s1

> <INCHI_KEY>
SVOQJMLNJOHGBN-NPZFWSCHSA-N

> <FORMULA>
C34H30O12

> <MOLECULAR_WEIGHT>
630.602

> <EXACT_MASS>
630.173726406

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
60.908798175896095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.642018858666666

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.59663671360226

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.015563997713297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.908076720294336

> <JCHEM_POLAR_SURFACE_AREA>
164.11999999999995

> <JCHEM_REFRACTIVITY>
157.63140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

> <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       2.674   3.649   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.371  -2.069   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.428   4.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.793   3.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.068  -0.654   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.083   5.916   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.934  -1.952   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.771   6.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.791   5.544   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.390   4.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.929  -0.786   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.899   4.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.270   2.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.447  -1.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.267   6.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.859   3.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.478   4.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.955  -0.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.774   6.468   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.950   0.955   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.458   2.409   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.437   0.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.102   4.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.764   1.844   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.204   2.329   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.971   2.696   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.452   3.576   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.939   3.289   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.180   3.145   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.964   7.491   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.468   0.076   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.473   5.317   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.679   4.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.403   1.754   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.489   0.666   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.314  -3.017   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.776   8.462   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.449   1.732   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.823   9.091   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      15.682  -0.974   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.416   0.320   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      14.272   6.633   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.452   7.057   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.698   3.427   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.976   1.530   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      11.960   5.030   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      15.972   3.207   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.965   3.863   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.732   0.701   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      13.463   1.242   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      10.346   4.774   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.439   4.495   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.596   6.582   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   41                                                            
CONECT    6   10   15                                                       
CONECT    7   11   14                                                       
CONECT    8   12   42                                                       
CONECT    9   33   43                                                       
CONECT   10    1    6   16                                                  
CONECT   11    2    7   22                                                  
CONECT   12    3    8   17   47                                             
CONECT   13    4   35   44                                                  
CONECT   14    7   18   36                                                  
CONECT   15    6   19   37                                                  
CONECT   16   10   23   25                                                  
CONECT   17   12   26   32   48                                             
CONECT   18   14   20   31                                                  
CONECT   19   15   23   30                                                  
CONECT   20   18   21   22                                                  
CONECT   21   20   26   27                                                  
CONECT   22   11   20   34                                                  
CONECT   23   16   19   33                                                  
CONECT   24   25   29   34   49                                             
CONECT   25   16   24   38                                                  
CONECT   26   17   21   45   50                                             
CONECT   27   21   28   46                                                  
CONECT   28   27   33   34   51                                             
CONECT   29   24   33   44   52                                             
CONECT   30   19   39   43                                                  
CONECT   31   18   40   45                                                  
CONECT   32   17   42   46   53                                             
CONECT   33    9   23   28   29                                             
CONECT   34   22   24   28   41                                             
CONECT   35   13                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   25                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41    5   34                                                       
CONECT   42    8   32                                                       
CONECT   43    9   30                                                       
CONECT   44   13   29                                                       
CONECT   45   26   31                                                       
CONECT   46   27   32                                                       
CONECT   47   12                                                            
CONECT   48   17                                                            
CONECT   49   24                                                            
CONECT   50   26                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   32                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

Synonyms

Not Available

Molecular Formula

C₃₄H₃₀O₁₂

Average Mass

630.602

Monoisotopic Mass

630.173726406

IUPAC Name

(2S,3R,13S,14S,22S,23S,24R,27R,31S)-8,18-dihydroxy-14-methoxy-10,16,24-trimethyl-6,12,20-trioxo-5,21,26,28-tetraoxanonacyclo[13.13.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,30}.0^{22,29}.0^{23,27}.0^{11,32}]dotriaconta-1(29),7,9,11(32),15(30),16,18-heptaen-31-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(C)CO[C@]2([H])OC3=C4C5=C(C(C)=CC(O)=C5C(=O)O[C@@]4([H])[C@]12[H])[C@@]1(OC)[C@@]2([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]5([C@@]2([H])OC(C)=O)[C@@]31[H]

InChI Identifier

InChI=1S/C34H30O12/c1-10-6-15(37)19-23-16(10)25(38)24-29(44-13(4)35)33(23,9-43-30(19)39)28-27-21-20-18(14(36)7-11(2)22(20)34(24,28)41-5)31(40)45-26(21)17-12(3)8-42-32(17)46-27/h6-7,12,17,24,26,28-29,32,36-37H,8-9H2,1-5H3/t12-,17-,24-,26-,28+,29-,32+,33-,34+/m0/s1

InChI Key

SVOQJMLNJOHGBN-NPZFWSCHSA-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
2-naphthol
2-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Tricarboxylic acid or derivatives
Furopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Pyran
Vinylogous acid
Tetrahydrofuran
Furan
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.2 g/L	ALOGPS
logP	3.27	ALOGPS
logP	3.64	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	164.12 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.63 m³·mol⁻¹	ChemAxon
Polarizability	60.91 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Microbial Pathways

Pathways

This table shows at most 5 pathways. For the full list of associated pathways:

See All Associated Bacterial Pathways

Name	SMPDB/PathBank	Species

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Eukaryota/Fungi	Ascomycota	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	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

78438001

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587130

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Talaroketal B (MMDBc0014773)

MOL for #<Metabolite:0x00007f2af4698bf8>

3D MOL for #<Metabolite:0x00007f2af4698bf8>

3D SDF for #<Metabolite:0x00007f2af4698bf8>

3D-SDF for #<Metabolite:0x00007f2af4698bf8>

PDB for #<Metabolite:0x00007f2af4698bf8>

3D PDB for #<Metabolite:0x00007f2af4698bf8>

SMILES for #<Metabolite:0x00007f2af4698bf8>

INCHI for #<Metabolite:0x00007f2af4698bf8>

Structure for #<Metabolite:0x00007f2af4698bf8>

3D Structure for #<Metabolite:0x00007f2af4698bf8>