MiMeDB: Showing metabocard for Stealthin B (MMDBc0012238)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:49:44 UTC

Update Date

2025-10-07 16:05:58 UTC

Metabolite ID

MMDBc0012238

Metabolite Identification

Common Name

Stealthin B

Description

Stealthin B is a metabolite belonging to the class of organic compounds. There is limited literature available on Stealthin B, indicating a need for further research to elucidate its biological significance and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105492D          

 24 27  0  0  0  0            999 V2000
    5.6642    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8825    1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8269    3.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    3.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002    2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    3.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    3.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429    2.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    3.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624    2.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    3.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8068    3.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    4.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    4.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9092    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9694    4.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  2  0  0  0  0
 11  5  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012238

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H11NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-6,19,21-24H

> <INCHI_KEY>
DOQMQJQSESKCPL-UHFFFAOYSA-N

> <FORMULA>
C18H11NO5

> <MOLECULAR_WEIGHT>
321.288

> <EXACT_MASS>
321.063722458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.055283110631436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,9,10-tetrahydroxy-11-imino-11H-benzo[b]fluorene-2-carbaldehyde

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.2949794268859995

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.315511162977515

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.65860939851407

> <JCHEM_PKA_STRONGEST_BASIC>
6.603333534054365

> <JCHEM_POLAR_SURFACE_AREA>
121.84000000000002

> <JCHEM_REFRACTIVITY>
99.1415

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,9,10-tetrahydroxy-11-iminobenzo[b]fluorene-2-carbaldehyde

> <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      10.573   4.205   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.114   3.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.877   5.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.638   6.623   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.389   3.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.786   5.511   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.747   5.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.958   4.731   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.172   6.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.721   6.733   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.922   3.823   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.813   5.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.262   6.241   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.343   5.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.647   6.767   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.305   7.522   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.499   4.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.106   7.259   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       4.127   9.052   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      -1.678   4.256   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.025   8.243   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.564   2.423   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.195   2.729   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.410   8.769   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1   10                                                       
CONECT    4    7    9                                                       
CONECT    5    7   11                                                       
CONECT    6    7   20                                                       
CONECT    7    4    5    6                                                  
CONECT    8    2   13   17                                                  
CONECT    9    4   12   16                                                  
CONECT   10    3   13   21                                                  
CONECT   11    5   12   22                                                  
CONECT   12    9   11   14                                                  
CONECT   13    8   10   18                                                  
CONECT   14   12   15   17                                                  
CONECT   15   14   16   18                                                  
CONECT   16    9   15   19                                                  
CONECT   17    8   14   23                                                  
CONECT   18   13   15   24                                                  
CONECT   19   16                                                            
CONECT   20    6                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

Synonyms

Not Available

Molecular Formula

C₁₈H₁₁NO₅

Average Mass

321.288

Monoisotopic Mass

321.063722458

IUPAC Name

4,5,9,10-tetrahydroxy-11-imino-11H-benzo[b]fluorene-2-carbaldehyde

Traditional Name

4,5,9,10-tetrahydroxy-11-iminobenzo[b]fluorene-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O

InChI Identifier

InChI=1S/C18H11NO5/c19-16-9-4-7(6-20)5-11(22)12(9)14-15(16)18(24)13-8(17(14)23)2-1-3-10(13)21/h1-6,19,21-24H

InChI Key

DOQMQJQSESKCPL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
1-naphthol
Naphthalene
Hydroquinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Ketimine
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Aldehyde
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.29	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	121.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	99.14 m³·mol⁻¹	ChemAxon
Polarizability	32.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	77.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	27.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	387.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	699.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	677.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	364.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2141.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	205.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	378.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	282.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	225.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	210.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	139.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	248.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	584.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	263.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	552.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1687.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1083.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Stealthin B_TMS_1	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O	standard non polar	2025-10-23	2190.79
Gas Chromatography	Stealthin B_TMS_2	C[Si](C)(C)OC1=C2C(=N)C3=CC(C=O)=CC(O)=C3C2=C(O)C2=CC=CC(O)=C12	standard non polar	2025-10-23	2512.88
Gas Chromatography	Stealthin B_TMS_3	C[Si](C)(C)OC1=CC=CC2=C(O)C3=C(C(=N)C4=CC(C=O)=CC(O)=C43)C(O)=C12	standard non polar	2025-10-23	1452.3
Gas Chromatography	Stealthin B_TMS_4	C[Si](C)(C)OC1=C2C(=C(O)C3=C(O)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard non polar	2025-10-23	2401.42
Gas Chromatography	Stealthin B_TMS_5	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O	standard non polar	2025-10-23	1743.12
Gas Chromatography	Stealthin B_TMS_6	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O)=CC=CC2=C1O	standard non polar	2025-10-23	1753.59
Gas Chromatography	Stealthin B_TMS_7	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O[Si](C)(C)C)=CC=CC2=C1O	standard non polar	2025-10-23	2190.54
Gas Chromatography	Stealthin B_TMS_8	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1246.15
Gas Chromatography	Stealthin B_TMS_9	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O	standard non polar	2025-10-23	2936.33
Gas Chromatography	Stealthin B_TMS_10	C[Si](C)(C)OC1=C2C(=C(O[Si](C)(C)C)C3=C(O)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard non polar	2025-10-23	1346.94
Gas Chromatography	Stealthin B_TMS_11	C[Si](C)(C)OC1=CC=CC2=C(O)C3=C(C(=N)C4=CC(C=O)=CC(O)=C43)C(O[Si](C)(C)C)=C12	standard non polar	2025-10-23	2343.33
Gas Chromatography	Stealthin B_TMS_12	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O	standard non polar	2025-10-23	2631.51
Gas Chromatography	Stealthin B_TMS_13	C[Si](C)(C)OC1=C2C(=C(O)C3=C(O[Si](C)(C)C)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard non polar	2025-10-23	2598.14
Gas Chromatography	Stealthin B_TMS_14	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard non polar	2025-10-23	1768.61
Gas Chromatography	Stealthin B_TMS_15	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2483.04
Gas Chromatography	Stealthin B_TMS_16	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=CC=CC2=C1O	standard non polar	2025-10-23	1243.27
Gas Chromatography	Stealthin B_TMS_17	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O)=CC=CC2=C1O[Si](C)(C)C	standard non polar	2025-10-23	2120.88
Gas Chromatography	Stealthin B_TMS_18	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O	standard non polar	2025-10-23	1812.98
Gas Chromatography	Stealthin B_TMS_19	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O[Si](C)(C)C)=CC=CC2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1216.69
Gas Chromatography	Stealthin B_TMS_20	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard non polar	2025-10-23	2297.44
Gas Chromatography	Stealthin B_TMS_21	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2167.79
Gas Chromatography	Stealthin B_TMS_22	C[Si](C)(C)OC1=C2C(=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard non polar	2025-10-23	1841.26
Gas Chromatography	Stealthin B_TMS_23	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2934.71
Gas Chromatography	Stealthin B_TMS_24	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard non polar	2025-10-23	1673.83
Gas Chromatography	Stealthin B_TMS_25	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	987.234
Gas Chromatography	Stealthin B_TMS_26	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=CC=CC2=C1O[Si](C)(C)C	standard non polar	2025-10-23	1247.3
Gas Chromatography	Stealthin B_TMS_27	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard non polar	2025-10-23	1345.36
Gas Chromatography	Stealthin B_TMS_28	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2317.81
Gas Chromatography	Stealthin B_TMS_29	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1719.88
Gas Chromatography	Stealthin B_TMS_30	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	2161.03
Gas Chromatography	Stealthin B_TMS_31	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard non polar	2025-10-23	1442.6
Gas Chromatography	Stealthin B_TMS_1	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O	standard polar	2025-10-23	2528.92
Gas Chromatography	Stealthin B_TMS_2	C[Si](C)(C)OC1=C2C(=N)C3=CC(C=O)=CC(O)=C3C2=C(O)C2=CC=CC(O)=C12	standard polar	2025-10-23	2261.97
Gas Chromatography	Stealthin B_TMS_3	C[Si](C)(C)OC1=CC=CC2=C(O)C3=C(C(=N)C4=CC(C=O)=CC(O)=C43)C(O)=C12	standard polar	2025-10-23	1846.7
Gas Chromatography	Stealthin B_TMS_4	C[Si](C)(C)OC1=C2C(=C(O)C3=C(O)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard polar	2025-10-23	1476.28
Gas Chromatography	Stealthin B_TMS_5	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O	standard polar	2025-10-23	2281.18
Gas Chromatography	Stealthin B_TMS_6	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O)=CC=CC2=C1O	standard polar	2025-10-23	3226.1
Gas Chromatography	Stealthin B_TMS_7	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O[Si](C)(C)C)=CC=CC2=C1O	standard polar	2025-10-23	1997.71
Gas Chromatography	Stealthin B_TMS_8	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O)=CC=CC2=C1O[Si](C)(C)C	standard polar	2025-10-23	2345.33
Gas Chromatography	Stealthin B_TMS_9	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O	standard polar	2025-10-23	1494.94
Gas Chromatography	Stealthin B_TMS_10	C[Si](C)(C)OC1=C2C(=C(O[Si](C)(C)C)C3=C(O)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard polar	2025-10-23	2297.96
Gas Chromatography	Stealthin B_TMS_11	C[Si](C)(C)OC1=CC=CC2=C(O)C3=C(C(=N)C4=CC(C=O)=CC(O)=C43)C(O[Si](C)(C)C)=C12	standard polar	2025-10-23	1926.84
Gas Chromatography	Stealthin B_TMS_12	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O	standard polar	2025-10-23	3299.93
Gas Chromatography	Stealthin B_TMS_13	C[Si](C)(C)OC1=C2C(=C(O)C3=C(O[Si](C)(C)C)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard polar	2025-10-23	1824.82
Gas Chromatography	Stealthin B_TMS_14	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard polar	2025-10-23	1863.88
Gas Chromatography	Stealthin B_TMS_15	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	2378.64
Gas Chromatography	Stealthin B_TMS_16	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=CC=CC2=C1O	standard polar	2025-10-23	1471.7
Gas Chromatography	Stealthin B_TMS_17	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O)=CC=CC2=C1O[Si](C)(C)C	standard polar	2025-10-23	2793.35
Gas Chromatography	Stealthin B_TMS_18	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O	standard polar	2025-10-23	3041.24
Gas Chromatography	Stealthin B_TMS_19	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O)=C2C(O[Si](C)(C)C)=CC=CC2=C1O[Si](C)(C)C	standard polar	2025-10-23	2324.46
Gas Chromatography	Stealthin B_TMS_20	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard polar	2025-10-23	2694.33
Gas Chromatography	Stealthin B_TMS_21	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	2344.88
Gas Chromatography	Stealthin B_TMS_22	C[Si](C)(C)OC1=C2C(=C(O[Si](C)(C)C)C3=C(O[Si](C)(C)C)C=CC=C13)C(=N)C1=CC(C=O)=CC(O)=C12	standard polar	2025-10-23	1772.48
Gas Chromatography	Stealthin B_TMS_23	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	1829.11
Gas Chromatography	Stealthin B_TMS_24	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard polar	2025-10-23	2216.66
Gas Chromatography	Stealthin B_TMS_25	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	2299.79
Gas Chromatography	Stealthin B_TMS_26	C[Si](C)(C)OC1=CC(C=O)=CC2=C1C1=C(C2=N)C(O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=CC=CC2=C1O[Si](C)(C)C	standard polar	2025-10-23	1838.25
Gas Chromatography	Stealthin B_TMS_27	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O	standard polar	2025-10-23	1826.98
Gas Chromatography	Stealthin B_TMS_28	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	2613.35
Gas Chromatography	Stealthin B_TMS_29	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	1441.52
Gas Chromatography	Stealthin B_TMS_30	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	2334.17
Gas Chromatography	Stealthin B_TMS_31	C[Si](C)(C)N=C1C2=CC(C=O)=CC(O[Si](C)(C)C)=C2C2=C1C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC=CC1=C2O[Si](C)(C)C	standard polar	2025-10-23	1518.33

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
Bacteria/Eubacteria	Actinobacteria	1		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

78434905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135511923

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 Stealthin B (MMDBc0012238)

MOL for #<Metabolite:0x00007f9acd06c0b0>

3D MOL for #<Metabolite:0x00007f9acd06c0b0>

3D SDF for #<Metabolite:0x00007f9acd06c0b0>

3D-SDF for #<Metabolite:0x00007f9acd06c0b0>

PDB for #<Metabolite:0x00007f9acd06c0b0>

3D PDB for #<Metabolite:0x00007f9acd06c0b0>

SMILES for #<Metabolite:0x00007f9acd06c0b0>

INCHI for #<Metabolite:0x00007f9acd06c0b0>

Structure for #<Metabolite:0x00007f9acd06c0b0>

3D Structure for #<Metabolite:0x00007f9acd06c0b0>