MiMeDB: Showing metabocard for Ophiobola-3(20),7,18-triene (MMDBc0007483)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:39:29 UTC

Update Date

2025-10-07 16:05:20 UTC

Metabolite ID

MMDBc0007483

Metabolite Identification

Common Name

Ophiobola-3(20),7,18-triene

Description

Ophiobola-3(20),7,18-triene is a triene compound belonging to the class of natural products. There is limited literature available on this metabolite, indicating that further research may be needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102392D          

 30 32  0  0  1  0            999 V2000
   -2.3952    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6457   -0.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -0.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4682   -0.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7839   -0.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5741    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  4  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  6  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  2  0  0  0  0
 20  5  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  6  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  6  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 18 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END


  Mrv1652305152102392D          

 30 32  0  0  1  0            999 V2000
   -2.3952    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461    0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3083    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -0.0948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6457   -0.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3083   -0.8570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4682   -0.0948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7839   -0.8570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5741    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990   -0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    0.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792   -1.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   -0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12 10  1  0  0  0  0
 11 13  1  4  0  0  0
 15 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17  8  2  0  0  0  0
 18  3  1  6  0  0  0
 18  9  1  0  0  0  0
 19  4  1  0  0  0  0
 19 11  2  0  0  0  0
 20  5  2  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  6  0  0  0
 23 16  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 24 22  1  0  0  0  0
 25  6  1  6  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 18 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  1  0  0  0
 23 29  1  6  0  0  0
 24 30  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007483

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CCC=C(C)C)[C@@]1([H])CC[C@]2(C)C[C@]3([H])C(=C)CC[C@]3([H])C(C)=CC[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1

> <INCHI_KEY>
LEKZSODPLNANJP-ZSNUMUKESA-N

> <FORMULA>
C25H40

> <MOLECULAR_WEIGHT>
340.595

> <EXACT_MASS>
340.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39626621394987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.0^{3,7}]tetradec-8-ene

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
7.465492383000001

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
112.30059999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.0^{3,7}]tetradec-8-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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      -4.471   2.373   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.443   4.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.586   2.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.131   2.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.092  -4.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.438  -3.121   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.442   1.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.957   1.483   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.558   0.593   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.526  -1.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.619   1.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.167  -0.298   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.197   1.246   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.713  -1.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.026  -2.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.619  -2.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.957   2.654   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.072   0.873   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.042   1.246   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.213  -2.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.632  -0.177   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.072  -0.298   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.042  -1.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.607  -0.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.197  -1.600   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       1.072   2.044   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.092  -0.177   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.661   1.125   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.801  -3.121   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.147  -0.177   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   25                                                            
CONECT    7    8    9                                                       
CONECT    8    7   17                                                       
CONECT    9    7   18                                                       
CONECT   10   12   20                                                       
CONECT   11   13   19                                                       
CONECT   12   10   21                                                       
CONECT   13   11   24                                                       
CONECT   14   15   22                                                       
CONECT   15   14   25                                                       
CONECT   16   23   25                                                       
CONECT   17    1    2    8                                                  
CONECT   18    3    9   22   26                                             
CONECT   19    4   11   21                                                  
CONECT   20    5   10   23                                                  
CONECT   21   12   19   23   27                                             
CONECT   22   14   18   24   28                                             
CONECT   23   16   20   21   29                                             
CONECT   24   13   22   25   30                                             
CONECT   25    6   15   16   24                                             
CONECT   26   18                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   23                                                            
CONECT   30   24                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

Synonyms

Not Available

Molecular Formula

C₂₅H₄₀

Average Mass

340.595

Monoisotopic Mass

340.313001288

IUPAC Name

(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.0^{3,7}]tetradec-8-ene

Traditional Name

(1R,3S,7S,11S,12R)-1,8-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-4-methylidenetricyclo[9.3.0.0^{3,7}]tetradec-8-ene

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CCC=C(C)C)[C@@]1([H])CC[C@]2(C)C[C@]3([H])C(=C)CC[C@]3([H])C(C)=CC[C@@]12[H]

InChI Identifier

InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/t18-,21+,22+,23+,24-,25+/m0/s1

InChI Key

LEKZSODPLNANJP-ZSNUMUKESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Ophiobolane sesterterpenoids

Alternative Parents

Substituents

Ophiobolane sesterterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00023 g/L	ALOGPS
logP	7.71	ALOGPS
logP	7.47	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	112.3 m³·mol⁻¹	ChemAxon
Polarizability	44.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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 (eluted)	2025-10-23	473.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	34.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	834.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1145.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1062.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	925.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3679.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	99.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	460.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1120.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	806.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	449.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	344.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	8.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	426.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	574.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	626.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1882.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	2231.9

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585045

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 Ophiobola-3(20),7,18-triene (MMDBc0007483)

MOL for #<Metabolite:0x00007f9adb7c69b0>

3D MOL for #<Metabolite:0x00007f9adb7c69b0>

3D SDF for #<Metabolite:0x00007f9adb7c69b0>

3D-SDF for #<Metabolite:0x00007f9adb7c69b0>

PDB for #<Metabolite:0x00007f9adb7c69b0>

3D PDB for #<Metabolite:0x00007f9adb7c69b0>

SMILES for #<Metabolite:0x00007f9adb7c69b0>

INCHI for #<Metabolite:0x00007f9adb7c69b0>

Structure for #<Metabolite:0x00007f9adb7c69b0>

3D Structure for #<Metabolite:0x00007f9adb7c69b0>