MiMeDB: Showing metabocard for Rugulotrosin A (MMDBc0003633)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 21:35:16 UTC

Update Date

2025-10-07 16:04:45 UTC

Metabolite ID

MMDBc0003633

Metabolite Identification

Common Name

Rugulotrosin A

Description

Rugulotrosin A is a dimeric tetrahydroxanthone, classified as an atropisomeric natural product. It has garnered attention in synthetic chemistry, with successful asymmetric formal synthesis reported (PMID:32037839 ). The compound exhibits significant potential as a lead in antibiotic, antiviral, and anticancer studies, alongside other notable natural products (PMID:26282828 ). Detailed studies have demonstrated the atropselective syntheses of its enantiomers, highlighting the intricate point-to-axial chirality transfer involved (PMID:25698333 ). A comprehensive seven-step total synthesis has been achieved, confirming the axially chiral nature of rugulotrosin A through X-ray crystal diffraction, which validated its atropisomeric configuration and absolute stereochemistry (PMID:25698333 ). Additionally, comparative analyses between synthetic and crude fungal extracts revealed that nature produces a single atropisomer of this compound (PMID:25698333 ). Isolated from Penicillium sp., rugulotrosin A has shown remarkable antibacterial activity, particularly against Bacillus subtilis and Enterococcus faecalis (PMID:15104517 ). Its relative stereostructure was elucidated through advanced spectroscopic and crystallographic techniques (PMID:15104517 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142123352D          

 48 53  0  0  1  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  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
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 20  2  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  2  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  1  6  0  0  0
 32 18  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  6  0  0  0
 33 13  2  0  0  0  0
 34 14  2  0  0  0  0
 17 35  1  6  0  0  0
 18 36  1  6  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  2  0  0  0  0
 42 30  2  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44 30  1  0  0  0  0
 45 15  1  0  0  0  0
 45 31  1  0  0  0  0
 46 16  1  0  0  0  0
 46 32  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
M  END


  Mrv1652305142123352D          

 48 53  0  0  1  0            999 V2000
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    4.8787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  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
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 20  2  0  0  0  0
 26 22  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  2  0  0  0  0
 28 22  1  0  0  0  0
 28 24  2  0  0  0  0
 31 17  1  0  0  0  0
 31 23  1  0  0  0  0
 31 29  1  6  0  0  0
 32 18  1  0  0  0  0
 32 24  1  0  0  0  0
 32 30  1  6  0  0  0
 33 13  2  0  0  0  0
 34 14  2  0  0  0  0
 17 35  1  6  0  0  0
 18 36  1  6  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 29  2  0  0  0  0
 42 30  2  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44 30  1  0  0  0  0
 45 15  1  0  0  0  0
 45 31  1  0  0  0  0
 46 16  1  0  0  0  0
 46 32  1  0  0  0  0
 17 47  1  1  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0003633

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CCC(=O)C2=C(O)C3=C(O[C@@]12C(=O)OC)C=C(C)C(=C3O)C1=C(O)C2=C(O[C@]3(C(=O)OC)C(C(=O)CC[C@@]3([H])O)=C2O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-15-21(27(39)23-13(33)5-7-17(35)31(23,45-15)29(41)43-3)25(37)19(11)20-12(2)10-16-22(26(20)38)28(40)24-14(34)6-8-18(36)32(24,46-16)30(42)44-4/h9-10,17-18,35-40H,5-8H2,1-4H3/t17-,18-,31+,32+/m1/s1

> <INCHI_KEY>
FCBFXINPLHGRFE-OBXOASMOSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
62.897480114635954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4863109306666669

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.646481675397984

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.979273629547457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404779655717415

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
157.63940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      16.631   9.107   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.375  -0.637   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.670   8.470   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      18.672   7.700   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    7   13                                                       
CONECT    6    8   14                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   11   15                                                       
CONECT   10   12   16                                                       
CONECT   11    1    9   19                                                  
CONECT   12    2   10   20                                                  
CONECT   13    5   23   33                                                  
CONECT   14    6   24   34                                                  
CONECT   15    9   21   45                                                  
CONECT   16   10   22   46                                                  
CONECT   17    7   31   35   47                                             
CONECT   18    8   32   36   48                                             
CONECT   19   11   20   25                                                  
CONECT   20   12   19   26                                                  
CONECT   21   15   25   27                                                  
CONECT   22   16   26   28                                                  
CONECT   23   13   27   31                                                  
CONECT   24   14   28   32                                                  
CONECT   25   19   21   37                                                  
CONECT   26   20   22   38                                                  
CONECT   27   21   23   39                                                  
CONECT   28   22   24   40                                                  
CONECT   29   31   41   43                                                  
CONECT   30   32   42   44                                                  
CONECT   31   17   23   29   45                                             
CONECT   32   18   24   30   46                                             
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   17                                                            
CONECT   36   18                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43    3   29                                                       
CONECT   44    4   30                                                       
CONECT   45   15   31                                                       
CONECT   46   16   32                                                       
CONECT   47   17                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

Synonyms

Value	Source
Rugulotrosin b	MeSH

Molecular Formula

C₃₂H₃₀O₁₄

Average Mass

638.578

Monoisotopic Mass

638.163555646

IUPAC Name

10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,2'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,2'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CCC(=O)C2=C(O)C3=C(O[C@@]12C(=O)OC)C=C(C)C(=C3O)C1=C(O)C2=C(O[C@]3(C(=O)OC)C(C(=O)CC[C@@]3([H])O)=C2O)C=C1C

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-15-21(27(39)23-13(33)5-7-17(35)31(23,45-15)29(41)43-3)25(37)19(11)20-12(2)10-16-22(26(20)38)28(40)24-14(34)6-8-18(36)32(24,46-16)30(42)44-4/h9-10,17-18,35-40H,5-8H2,1-4H3/t17-,18-,31+,32+/m1/s1

InChI Key

FCBFXINPLHGRFE-OBXOASMOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.28 g/L	ALOGPS
logP	1.26	ALOGPS
logP	1.49	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	4.98	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.64 m³·mol⁻¹	ChemAxon
Polarizability	62.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	134.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	47.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	550.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	814.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	608.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	175.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2842.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	168.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	452.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	332.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	48.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	151.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	164.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	177.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	288.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	91.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	431.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1792.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1079.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Rugulotrosin A_TMS_1	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2017.9
Gas Chromatography	Rugulotrosin A_TMS_2	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	313.513
Gas Chromatography	Rugulotrosin A_TMS_3	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1740.85
Gas Chromatography	Rugulotrosin A_TMS_4	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1337.87
Gas Chromatography	Rugulotrosin A_TMS_5	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2042.06
Gas Chromatography	Rugulotrosin A_TMS_6	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2108.48
Gas Chromatography	Rugulotrosin A_TMS_7	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	967.014
Gas Chromatography	Rugulotrosin A_TMS_8	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2815.26
Gas Chromatography	Rugulotrosin A_TMS_9	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	2501.35
Gas Chromatography	Rugulotrosin A_TMS_10	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1006.84
Gas Chromatography	Rugulotrosin A_TMS_11	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2276.93
Gas Chromatography	Rugulotrosin A_TMS_12	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1421.7
Gas Chromatography	Rugulotrosin A_TMS_13	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	985.04
Gas Chromatography	Rugulotrosin A_TMS_14	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2818.83
Gas Chromatography	Rugulotrosin A_TMS_15	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1529.56
Gas Chromatography	Rugulotrosin A_TMS_16	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1203.56
Gas Chromatography	Rugulotrosin A_TMS_17	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1037.59
Gas Chromatography	Rugulotrosin A_TMS_18	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2345.05
Gas Chromatography	Rugulotrosin A_TMS_19	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1812.11
Gas Chromatography	Rugulotrosin A_TMS_20	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1922.44
Gas Chromatography	Rugulotrosin A_TMS_21	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1003.57
Gas Chromatography	Rugulotrosin A_TMS_22	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2375.89
Gas Chromatography	Rugulotrosin A_TMS_23	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2387.02
Gas Chromatography	Rugulotrosin A_TMS_24	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	3863.5
Gas Chromatography	Rugulotrosin A_TMS_25	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1660.05
Gas Chromatography	Rugulotrosin A_TMS_26	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1304.32
Gas Chromatography	Rugulotrosin A_TMS_27	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	863.26
Gas Chromatography	Rugulotrosin A_TMS_28	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1366.34
Gas Chromatography	Rugulotrosin A_TMS_29	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	1138.78
Gas Chromatography	Rugulotrosin A_TMS_30	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	3.83175
Gas Chromatography	Rugulotrosin A_TMS_31	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1466.11
Gas Chromatography	Rugulotrosin A_TMS_32	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1897.93
Gas Chromatography	Rugulotrosin A_TMS_33	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2711.64
Gas Chromatography	Rugulotrosin A_TMS_34	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1728.27
Gas Chromatography	Rugulotrosin A_TMS_35	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1150.68
Gas Chromatography	Rugulotrosin A_TMS_36	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2218.98
Gas Chromatography	Rugulotrosin A_TMS_37	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	1365.13
Gas Chromatography	Rugulotrosin A_TMS_38	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1414.69
Gas Chromatography	Rugulotrosin A_TMS_39	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2729.85
Gas Chromatography	Rugulotrosin A_TMS_40	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1464.0
Gas Chromatography	Rugulotrosin A_TMS_41	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1732.37
Gas Chromatography	Rugulotrosin A_TMS_42	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1577.57
Gas Chromatography	Rugulotrosin A_TMS_43	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1469.75
Gas Chromatography	Rugulotrosin A_TMS_44	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1800.62
Gas Chromatography	Rugulotrosin A_TMS_45	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1936.13
Gas Chromatography	Rugulotrosin A_TMS_46	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1743.24
Gas Chromatography	Rugulotrosin A_TMS_47	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2198.87
Gas Chromatography	Rugulotrosin A_TMS_48	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	642.762
Gas Chromatography	Rugulotrosin A_TMS_1	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1463.7
Gas Chromatography	Rugulotrosin A_TMS_2	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3680.91
Gas Chromatography	Rugulotrosin A_TMS_3	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2590.34
Gas Chromatography	Rugulotrosin A_TMS_4	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	841.731
Gas Chromatography	Rugulotrosin A_TMS_5	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2226.28
Gas Chromatography	Rugulotrosin A_TMS_6	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3421.53
Gas Chromatography	Rugulotrosin A_TMS_7	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1672.78
Gas Chromatography	Rugulotrosin A_TMS_8	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2706.7
Gas Chromatography	Rugulotrosin A_TMS_9	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	292.064
Gas Chromatography	Rugulotrosin A_TMS_10	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1943.17
Gas Chromatography	Rugulotrosin A_TMS_11	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2394.67
Gas Chromatography	Rugulotrosin A_TMS_12	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1719.32
Gas Chromatography	Rugulotrosin A_TMS_13	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	901.913
Gas Chromatography	Rugulotrosin A_TMS_14	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2852.96
Gas Chromatography	Rugulotrosin A_TMS_15	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1770.83
Gas Chromatography	Rugulotrosin A_TMS_16	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2211.44
Gas Chromatography	Rugulotrosin A_TMS_17	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1832.29
Gas Chromatography	Rugulotrosin A_TMS_18	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2233.39
Gas Chromatography	Rugulotrosin A_TMS_19	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1015.3
Gas Chromatography	Rugulotrosin A_TMS_20	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2439.05
Gas Chromatography	Rugulotrosin A_TMS_21	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	614.927
Gas Chromatography	Rugulotrosin A_TMS_22	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1377.39
Gas Chromatography	Rugulotrosin A_TMS_23	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2890.23
Gas Chromatography	Rugulotrosin A_TMS_24	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2397.58
Gas Chromatography	Rugulotrosin A_TMS_25	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1034.07
Gas Chromatography	Rugulotrosin A_TMS_26	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2925.46
Gas Chromatography	Rugulotrosin A_TMS_27	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1268.61
Gas Chromatography	Rugulotrosin A_TMS_28	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1267.95
Gas Chromatography	Rugulotrosin A_TMS_29	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	4171.17
Gas Chromatography	Rugulotrosin A_TMS_30	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1805.65
Gas Chromatography	Rugulotrosin A_TMS_31	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2179.63
Gas Chromatography	Rugulotrosin A_TMS_32	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1781.42
Gas Chromatography	Rugulotrosin A_TMS_33	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2079.19
Gas Chromatography	Rugulotrosin A_TMS_34	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2010.13
Gas Chromatography	Rugulotrosin A_TMS_35	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	974.706
Gas Chromatography	Rugulotrosin A_TMS_36	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(=O)CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2630.62
Gas Chromatography	Rugulotrosin A_TMS_37	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2103.08
Gas Chromatography	Rugulotrosin A_TMS_38	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2508.37
Gas Chromatography	Rugulotrosin A_TMS_39	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2427.5
Gas Chromatography	Rugulotrosin A_TMS_40	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3516.5
Gas Chromatography	Rugulotrosin A_TMS_41	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2732.72
Gas Chromatography	Rugulotrosin A_TMS_42	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2063.89
Gas Chromatography	Rugulotrosin A_TMS_43	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2047.18
Gas Chromatography	Rugulotrosin A_TMS_44	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(=O)CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2418.13
Gas Chromatography	Rugulotrosin A_TMS_45	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2155.11
Gas Chromatography	Rugulotrosin A_TMS_46	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O[Si](C)(C)C)C5=C4O)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2660.35
Gas Chromatography	Rugulotrosin A_TMS_47	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3719.0
Gas Chromatography	Rugulotrosin A_TMS_48	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C5O[C@]6(C(=O)OC)C(=C(O)C5=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]6O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1954.63

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

Not Available

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	Human feces	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

C00043881

Chemspider ID

78440064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86346607

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

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 Rugulotrosin A (MMDBc0003633)

MOL for #<Metabolite:0x00007f9ab77d6f78>

3D MOL for #<Metabolite:0x00007f9ab77d6f78>

3D SDF for #<Metabolite:0x00007f9ab77d6f78>

3D-SDF for #<Metabolite:0x00007f9ab77d6f78>

PDB for #<Metabolite:0x00007f9ab77d6f78>

3D PDB for #<Metabolite:0x00007f9ab77d6f78>

SMILES for #<Metabolite:0x00007f9ab77d6f78>

INCHI for #<Metabolite:0x00007f9ab77d6f78>

Structure for #<Metabolite:0x00007f9ab77d6f78>

3D Structure for #<Metabolite:0x00007f9ab77d6f78>