Showing metabocard for Talaroketal B (MMDBc0014773)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:44:32 UTC
Update Date2022-08-31 06:38:09 UTC
Metabolite IDMMDBc0014773
Metabolite Identification
Common NameTalaroketal B
DescriptionTalaroketal B 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 Talaroketal B.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f4704ce7960>


  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
Download

3D MOL for #<Metabolite:0x00007f4704ce7960>

Download
3D SDF for #<Metabolite:0x00007f4704ce7960>

  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

$$$$

Download
3D-SDF for #<Metabolite:0x00007f4704ce7960>
Download
PDB for #<Metabolite:0x00007f4704ce7960>
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

Download
3D PDB for #<Metabolite:0x00007f4704ce7960>
Download
SMILES for #<Metabolite:0x00007f4704ce7960>
[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]
Download
INCHI for #<Metabolite:0x00007f4704ce7960>
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
Download
SynonymsNot Available
Molecular FormulaC34H30O12
Average Mass630.602
Monoisotopic Mass630.173726406
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(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
CAS Registry NumberNot 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 KeySVOQJMLNJOHGBN-NPZFWSCHSA-N