MiMeDB: Showing metabocard for Hymenopsin A (MMDBc0000844)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 18:06:36 UTC

Update Date

2025-10-07 16:04:23 UTC

Metabolite ID

MMDBc0000844

Metabolite Identification

Common Name

Hymenopsin A

Description

Hymenopsin A is a secondary metabolite belonging to the class of cyclic peptides. Its chemical structure features a unique arrangement of amino acids that contributes to its bioactive properties. Hymenopsin A has been identified through bioassay-guided isolation from fermented rice cultures of Beltraniella portoricensis strain MRH42, alongside other metabolites such as hymenopsin B (PMID:40058770 ). Additionally, it has been isolated from a fungicolous isolate of Hymenopsis sp., where it was found alongside hymenopsin B and a new analogue known as 2',3'-epoxy-13-hydroxy-4'-oxomacrophorin A (PMID:19928955 ). The pathways involving hymenopsin A may include interactions with microbial organisms, potentially influencing antimicrobial activities, although specific biological pathways are not detailed in the available literature. Its structural characteristics and the context of its isolation suggest a role in ecological interactions, particularly in the context of fungal metabolites.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142117162D          

 33 38  0  0  1  0            999 V2000
    5.1308    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    1.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4074    1.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877    0.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4115   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9580    1.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132    0.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4864    1.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8609    0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6236    1.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  1  0  0  0
 18  6  1  0  0  0  0
 18 10  1  6  0  0  0
 18 14  1  0  0  0  0
 19  2  1  1  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  1  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 15 25  1  6  0  0  0
 21 26  1  1  0  0  0
 27 16  1  0  0  0  0
 22 27  1  6  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
M  END


  Mrv1652305142117162D          

 33 38  0  0  1  0            999 V2000
    5.1308    2.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    2.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0329    2.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    0.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203    2.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7597    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    1.3240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4074    1.9726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5877    0.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4115   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.9294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9580    1.2807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2132    0.7618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4864    1.4105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8609    0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6236    1.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120    2.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -0.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    1.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622   -0.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0371    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    2.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 16 15  1  0  0  0  0
 18  1  1  1  0  0  0
 18  6  1  0  0  0  0
 18 10  1  6  0  0  0
 18 14  1  0  0  0  0
 19  2  1  1  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  1  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 15 25  1  6  0  0  0
 21 26  1  1  0  0  0
 27 16  1  0  0  0  0
 22 27  1  6  0  0  0
 28 17  1  0  0  0  0
 28 20  1  0  0  0  0
 13 29  1  6  0  0  0
 14 30  1  6  0  0  0
 15 31  1  1  0  0  0
 32 16  1  0  0  0  0
 33 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000844

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C12O[C@]11C[C@@]3([H])C(C[C@@]1(O)C1([H])O[C@@]1(CO)[C@@]2([H])O)=CC[C@@]1([H])[C@](C)(CO)CCC[C@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-17,23-26H,3,5-11H2,1-2H3/t13-,14-,15-,16?,17?,18-,19+,20-,21+,22+/m0/s1

> <INCHI_KEY>
OYLVOLOSQHRPLK-WRXMSMRBSA-N

> <FORMULA>
C22H32O6

> <MOLECULAR_WEIGHT>
392.492

> <EXACT_MASS>
392.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.033409556632606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.11719835666666678

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.976766301283213

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.32846180178495

> <JCHEM_PKA_STRONGEST_BASIC>
-1.200649865082462

> <JCHEM_POLAR_SURFACE_AREA>
105.98

> <JCHEM_REFRACTIVITY>
100.57639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol

> <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       9.578   5.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.549   1.099   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.625   0.938   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.990   5.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.528   5.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.464   2.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.087   1.019   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.614   3.924   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.012   1.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.238   4.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.974   0.723   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.151   3.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.850   2.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.227   3.682   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.097   0.050   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.635  -0.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.237   2.714   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.765   3.601   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.388   2.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.398   1.422   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.775   2.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.474   1.261   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.364   3.001   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.055  -0.815   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.258  -1.242   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.076   4.005   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       4.173  -0.112   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.301   2.794   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.313   2.552   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       9.066   4.974   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.796  -1.322   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.936   1.341   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.538   4.086   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    6    7                                                       
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6    3   18                                                       
CONECT    7    3   19                                                       
CONECT    8   12   21                                                       
CONECT    9   13   22                                                       
CONECT   10   18   23                                                       
CONECT   11   20   24                                                       
CONECT   12    4    8   13                                                  
CONECT   13    9   12   19   29                                             
CONECT   14    5   18   19   30                                             
CONECT   15   16   20   25   31                                             
CONECT   16   15   22   27   32                                             
CONECT   17   20   21   28   33                                             
CONECT   18    1    6   10   14                                             
CONECT   19    2    7   13   14                                             
CONECT   20   11   15   17   28                                             
CONECT   21    8   17   22   26                                             
CONECT   22    9   16   21   27                                             
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   15                                                            
CONECT   26   21                                                            
CONECT   27   16   22                                                       
CONECT   28   17   20                                                       
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₃₂O₆

Average Mass

392.492

Monoisotopic Mass

392.21988875

IUPAC Name

(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol

Traditional Name

(1S,3R,6S,7S,10R,15R,16R,20R)-7,16-bis(hydroxymethyl)-16,20-dimethyl-4,8-dioxahexacyclo[10.8.0.0^{3,5}.0^{3,10}.0^{7,9}.0^{15,20}]icos-12-ene-6,10-diol

CAS Registry Number

Not Available

SMILES

[H]C12O[C@]11C[C@@]3([H])C(C[C@@]1(O)C1([H])O[C@@]1(CO)[C@@]2([H])O)=CC[C@@]1([H])[C@](C)(CO)CCC[C@]31C

InChI Identifier

InChI=1S/C22H32O6/c1-18(10-23)6-3-7-19(2)13-9-22-16(27-22)15(25)20(11-24)17(28-20)21(22,26)8-12(13)4-5-14(18)19/h4,13-17,23-26H,3,5-11H2,1-2H3/t13-,14-,15-,16?,17?,18-,19+,20-,21+,22+/m0/s1

InChI Key

OYLVOLOSQHRPLK-WRXMSMRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Oxepane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.61 g/L	ALOGPS
logP	1	ALOGPS
logP	0.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	105.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	100.58 m³·mol⁻¹	ChemAxon
Polarizability	43.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
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 (void)	2025-10-23	431.9
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	218.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	165.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	428.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	345.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	179.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1422.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	636.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	284.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	215.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	277.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	167.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	127.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	130.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	342.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	114.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	283.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	909.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	757.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Hymenopsin A_TMS_1	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	2321.26
Gas Chromatography	Hymenopsin A_TMS_2	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	2342.68
Gas Chromatography	Hymenopsin A_TMS_3	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	1377.63
Gas Chromatography	Hymenopsin A_TMS_4	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	1799.94
Gas Chromatography	Hymenopsin A_TMS_5	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	906.959
Gas Chromatography	Hymenopsin A_TMS_6	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	2220.25
Gas Chromatography	Hymenopsin A_TMS_7	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	2012.63
Gas Chromatography	Hymenopsin A_TMS_8	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	1498.82
Gas Chromatography	Hymenopsin A_TMS_9	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	2831.36
Gas Chromatography	Hymenopsin A_TMS_10	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	1765.71
Gas Chromatography	Hymenopsin A_TMS_11	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	1793.41
Gas Chromatography	Hymenopsin A_TMS_12	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	1856.94
Gas Chromatography	Hymenopsin A_TMS_13	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	1970.2
Gas Chromatography	Hymenopsin A_TMS_14	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard non polar	2025-10-23	1421.6
Gas Chromatography	Hymenopsin A_TMS_15	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard non polar	2025-10-23	2010.93
Gas Chromatography	Hymenopsin A_TMS_1	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	1913.21
Gas Chromatography	Hymenopsin A_TMS_2	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	1849.22
Gas Chromatography	Hymenopsin A_TMS_3	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	1208.75
Gas Chromatography	Hymenopsin A_TMS_4	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	3008.55
Gas Chromatography	Hymenopsin A_TMS_5	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2185.03
Gas Chromatography	Hymenopsin A_TMS_6	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2976.26
Gas Chromatography	Hymenopsin A_TMS_7	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2465.81
Gas Chromatography	Hymenopsin A_TMS_8	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	1019.37
Gas Chromatography	Hymenopsin A_TMS_9	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	1983.69
Gas Chromatography	Hymenopsin A_TMS_10	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	2003.71
Gas Chromatography	Hymenopsin A_TMS_11	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	1434.81
Gas Chromatography	Hymenopsin A_TMS_12	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2088.48
Gas Chromatography	Hymenopsin A_TMS_13	C[C@@]1(CO)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2087.93
Gas Chromatography	Hymenopsin A_TMS_14	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O)CC3=CC[C@@H]12	standard polar	2025-10-23	2521.82
Gas Chromatography	Hymenopsin A_TMS_15	C[C@@]1(CO[Si](C)(C)C)CCC[C@]2(C)[C@H]3C[C@@]45OC4[C@H](O[Si](C)(C)C)[C@]4(CO[Si](C)(C)C)OC4[C@]5(O[Si](C)(C)C)CC3=CC[C@@H]12	standard polar	2025-10-23	2121.56

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

78439975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583086

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 Hymenopsin A (MMDBc0000844)

MOL for #<Metabolite:0x00007f2e3b299e90>

3D MOL for #<Metabolite:0x00007f2e3b299e90>

3D SDF for #<Metabolite:0x00007f2e3b299e90>

3D-SDF for #<Metabolite:0x00007f2e3b299e90>

PDB for #<Metabolite:0x00007f2e3b299e90>

3D PDB for #<Metabolite:0x00007f2e3b299e90>

SMILES for #<Metabolite:0x00007f2e3b299e90>

INCHI for #<Metabolite:0x00007f2e3b299e90>

Structure for #<Metabolite:0x00007f2e3b299e90>

3D Structure for #<Metabolite:0x00007f2e3b299e90>