Showing metabocard for Talaroketal A (MMDBc0000919)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:38:44 UTC
Update Date2022-08-31 06:17:19 UTC
Metabolite IDMMDBc0000919
Metabolite Identification
Common NameTalaroketal A
DescriptionTalaroketal A belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on Talaroketal A.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb71fe53e0>


  Mrv1652305142120382D          

 51 59  0  0  1  0            999 V2000
    2.8756    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    6.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    6.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7467    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    4.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5726    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    3.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4833    5.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6368    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    5.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    3.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  1  0  0  0
 13  9  1  0  0  0  0
 14  4  1  6  0  0  0
 14 13  1  0  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 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 34 10  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  1  0  0  0
 34 31  1  0  0  0  0
 35  8  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  2  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 29  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 10  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 35 43  1  1  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 18  1  0  0  0  0
 45 33  1  0  0  0  0
 46 30  1  0  0  0  0
 46 35  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 18 49  1  1  0  0  0
 26 50  1  6  0  0  0
 31 51  1  1  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb71fe53e0>

Download
3D SDF for #<Metabolite:0x00007fdb71fe53e0>

  Mrv1652305142120382D          

 51 59  0  0  1  0            999 V2000
    2.8756    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    7.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0459    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    1.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547    5.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    6.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    4.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740    1.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    2.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    6.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7467    5.9447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1699    2.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7844    2.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992    4.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    4.4664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2416    2.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533    3.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277    4.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482    3.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702    2.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6752    2.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5726    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    3.2428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3264    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531    3.9606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4833    5.5732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6368    2.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    4.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    5.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1304    3.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    5.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    6.1589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592    2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    4.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    5.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    6.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    5.4423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5196    3.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.7410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    2.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  6  2  0  0  0  0
 12  2  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  1  1  0  0  0
 13  9  1  0  0  0  0
 14  4  1  6  0  0  0
 14 13  1  0  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 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  2  0  0  0  0
 24 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  2  0  0  0  0
 29 20  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  2  0  0  0  0
 30 28  1  0  0  0  0
 31 26  1  0  0  0  0
 32 22  1  0  0  0  0
 33 21  1  0  0  0  0
 34 10  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  1  0  0  0
 34 31  1  0  0  0  0
 35  8  1  0  0  0  0
 35 14  1  0  0  0  0
 36 15  2  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 29  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 10  1  0  0  0  0
 42 32  1  0  0  0  0
 43  9  1  0  0  0  0
 35 43  1  1  0  0  0
 44 15  1  0  0  0  0
 44 31  1  0  0  0  0
 45 18  1  0  0  0  0
 45 33  1  0  0  0  0
 46 30  1  0  0  0  0
 46 35  1  0  0  0  0
 13 47  1  6  0  0  0
 14 48  1  1  0  0  0
 18 49  1  1  0  0  0
 26 50  1  6  0  0  0
 31 51  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000919

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1

> <INCHI_KEY>
DRXWKPQGLRATIJ-CNQDJGARSA-N

> <FORMULA>
C35H30O11

> <MOLECULAR_WEIGHT>
626.614

> <EXACT_MASS>
626.178811786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.95922898068529

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
5.912413029333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.585725381649562

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.002375960218258

> <JCHEM_PKA_STRONGEST_BASIC>
-4.261069636479465

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
170.7216

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb71fe53e0>
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PDB for #<Metabolite:0x00007fdb71fe53e0>
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       5.368   2.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.247   3.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.593  14.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.557  11.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.086   2.292   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.738   2.803   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.050   6.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.942   9.857   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.882  12.866   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.144   8.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.298   3.349   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.058   5.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.362  12.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.127  11.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.317   3.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.931   3.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.492   7.989   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.189   8.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.051   4.869   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.473   5.609   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.684   5.297   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.052   8.303   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.997   7.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.244   5.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.611   5.415   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.127   4.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.069   7.117   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.350   7.019   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.525   4.394   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.557   7.909   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.872   6.053   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.609   9.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.877   6.271   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.713   7.393   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.502  10.403   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.189   4.030   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.296   2.952   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.707   9.038   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       2.232   2.845   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.511  10.929   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      11.443   5.950   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.124  10.098   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.587  11.497   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.417   5.480   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.629   7.791   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.309   9.429   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0       3.844  12.360   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.906  10.159   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       8.437   6.817   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.610   3.250   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.290   5.451   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   15                                                            
CONECT    6   11   16                                                       
CONECT    7   12   17                                                       
CONECT    8   18   35                                                       
CONECT    9   13   43                                                       
CONECT   10   34   42                                                       
CONECT   11    1    6   19                                                  
CONECT   12    2    7   20                                                  
CONECT   13    3    9   14   47                                             
CONECT   14    4   13   35   48                                             
CONECT   15    5   36   44                                                  
CONECT   16    6   21   37                                                  
CONECT   17    7   22   38                                                  
CONECT   18    8   23   45   49                                             
CONECT   19   11   24   25                                                  
CONECT   20   12   27   29                                                  
CONECT   21   16   24   33                                                  
CONECT   22   17   27   32                                                  
CONECT   23   18   24   30                                                  
CONECT   24   19   21   23                                                  
CONECT   25   19   26   28                                                  
CONECT   26   25   29   31   50                                             
CONECT   27   20   22   34                                                  
CONECT   28   25   30   34                                                  
CONECT   29   20   26   39                                                  
CONECT   30   23   28   46                                                  
CONECT   31   26   34   44   51                                             
CONECT   32   22   40   42                                                  
CONECT   33   21   41   45                                                  
CONECT   34   10   27   28   31                                             
CONECT   35    8   14   43   46                                             
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   29                                                            
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   10   32                                                       
CONECT   43    9   35                                                       
CONECT   44   15   31                                                       
CONECT   45   18   33                                                       
CONECT   46   30   35                                                       
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   18                                                            
CONECT   50   26                                                            
CONECT   51   31                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  118    0
END

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3D PDB for #<Metabolite:0x00007fdb71fe53e0>
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SMILES for #<Metabolite:0x00007fdb71fe53e0>
[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C
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INCHI for #<Metabolite:0x00007fdb71fe53e0>
InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1
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SynonymsNot Available
Molecular FormulaC35H30O11
Average Mass626.614
Monoisotopic Mass626.178811786
IUPAC Name(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate
Traditional Name(3S,3'R,4'R,13R,22S,24S,28S)-8,18-dihydroxy-3',4',10,16-tetramethyl-6,12,20-trioxo-5,21,25-trioxaspiro[octacyclo[13.10.2.1^{3,7}.1^{3,13}.0^{2,14}.0^{19,27}.0^{22,26}.0^{11,29}]nonacosane-24,2'-oxolan]-1(26),2(14),7,9,11(29),15(27),16,18-octaen-28-yl acetate
CAS Registry NumberNot Available
SMILES
[H][C@]1(C)CO[C@]2(C[C@]3([H])OC(=O)C4=C(O)C=C(C)C5=C4C3=C(O2)C2=C5[C@@]3([H])C(=O)C4=C5C(=C(O)C=C4C)C(=O)OC[C@@]25[C@@]3([H])OC(C)=O)[C@]1([H])C
InChI Identifier
InChI=1S/C35H30O11/c1-11-6-16(37)21-24-19(11)25-26-29(39)20-12(2)7-17(38)22-27(20)34(10-42-32(22)40,31(26)44-15(5)36)28(25)30-23(24)18(45-33(21)41)8-35(46-30)14(4)13(3)9-43-35/h6-7,13-14,18,26,31,37-38H,8-10H2,1-5H3/t13-,14+,18-,26-,31-,34-,35-/m0/s1
InChI KeyDRXWKPQGLRATIJ-CNQDJGARSA-N