MiMeDB: Showing metabocard for Flavocristamide A (MMDBc0019861)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:52:10 UTC

Update Date

2022-08-31 06:46:01 UTC

MiMeDB ID

MMDBc0019861

Metabolite Identification

Common Name

Flavocristamide A

Description

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111522D          

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M  END


  Mrv1652305152111522D          

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   13.4052   -5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0019861

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCCCCCCC(C)C)=C(\[H])[C@@]([H])(O)[C@@]([H])(CS(O)(=O)=O)N=C(O)C[C@]([H])(O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33-/m1/s1

> <INCHI_KEY>
YPDRPLLLEHXCJA-QKNMFFFZSA-N

> <FORMULA>
C34H67NO6S

> <MOLECULAR_WEIGHT>
617.97

> <EXACT_MASS>
617.468910055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.03254132215906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
8.452181643799813

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.359150614730247

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1720497282725981

> <JCHEM_PKA_STRONGEST_BASIC>
2.9875625699371415

> <JCHEM_POLAR_SURFACE_AREA>
127.42000000000002

> <JCHEM_REFRACTIVITY>
176.10210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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     -14.987  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.654  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.357  -7.232   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.023  -9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.652  -7.232   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.021  -8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.985  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.355  -7.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.318  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.687  -7.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.319  -7.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.688  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.984  -7.232   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.354  -8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.653  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.022  -7.232   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.651  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.020  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.986  -7.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.356  -8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.317  -7.232   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.686  -8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.689  -7.232   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.017  -8.002   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.353  -7.232   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.684  -8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.685  -5.692   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.654  -7.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.023  -8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.350  -7.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.685  -7.232   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.019  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.018  -7.232   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       6.352  -8.002   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0       2.350  -5.692   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.019  -9.542   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.018  -5.692   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.789  -6.256   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.249  -3.588   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.353  -4.152   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0       9.019  -4.922   0.000  0.00  0.00           S+0
HETATM   43  H   UNK     0      11.686  -9.542   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.441  -6.143   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.350  -8.772   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.019  -6.462   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.353  -8.772   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   16                                                       
CONECT   13    9   17                                                       
CONECT   14   10   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26   43                                                  
CONECT   23   19   29                                                       
CONECT   24   20   30                                                       
CONECT   25   21   31                                                       
CONECT   26   22   33   44                                                  
CONECT   27   31   34                                                       
CONECT   28   32   42                                                       
CONECT   29    1    2   23                                                  
CONECT   30    3    4   24                                                  
CONECT   31   25   27   36   45                                             
CONECT   32   28   33   35   46                                             
CONECT   33   26   32   37   47                                             
CONECT   34   27   35   38                                                  
CONECT   35   32   34                                                       
CONECT   36   31                                                            
CONECT   37   33                                                            
CONECT   38   34                                                            
CONECT   39   42                                                            
CONECT   40   42                                                            
CONECT   41   42                                                            
CONECT   42   28   39   40   41                                             
CONECT   43   22                                                            
CONECT   44   26                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

Synonyms

Not Available

Chemical Formula

C₃₄H₆₇NO₆S

Average Molecular Weight

617.97

Monoisotopic Molecular Weight

617.468910055

IUPAC Name

(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

Traditional Name

(3R)-3-hydroxy-N-[(2S,3R,4E)-3-hydroxy-15-methyl-1-sulfohexadec-4-en-2-yl]-15-methylhexadecanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCCCC(C)C)=C(\[H])[C@@]([H])(O)[C@@]([H])(CS(O)(=O)=O)N=C(O)C[C@]([H])(O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C34H67NO6S/c1-29(2)23-19-15-11-7-5-9-13-17-21-25-31(36)27-34(38)35-32(28-42(39,40)41)33(37)26-22-18-14-10-6-8-12-16-20-24-30(3)4/h22,26,29-33,36-37H,5-21,23-25,27-28H2,1-4H3,(H,35,38)(H,39,40,41)/b26-22+/t31-,32-,33-/m1/s1

InChI Key

YPDRPLLLEHXCJA-QKNMFFFZSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00034 g/L	ALOGPS
logP	5.22	ALOGPS
logP	8.45	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	2.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.42 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	176.1 m³·mol⁻¹	ChemAxon
Polarizability	77.03 Å³	ChemAxon
Number of Rings	0	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

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Bacteroidetes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

Not Available

References

Synthesis Reference

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 Flavocristamide A (MMDBc0019861)

MOL for #<Metabolite:0x000055b76dcd4fe0>

3D MOL for #<Metabolite:0x000055b76dcd4fe0>

3D SDF for #<Metabolite:0x000055b76dcd4fe0>

3D-SDF for #<Metabolite:0x000055b76dcd4fe0>

PDB for #<Metabolite:0x000055b76dcd4fe0>

3D PDB for #<Metabolite:0x000055b76dcd4fe0>

SMILES for #<Metabolite:0x000055b76dcd4fe0>

INCHI for #<Metabolite:0x000055b76dcd4fe0>

Structure for #<Metabolite:0x000055b76dcd4fe0>

3D Structure for #<Metabolite:0x000055b76dcd4fe0>