MiMeDB: Showing metabocard for 3-Methyl-1-hydroxybutyl-TPP (MMDBc0049892)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-04-29 22:45:40 UTC

Update Date

2025-01-15 21:51:40 UTC

Metabolite ID

MMDBc0049892

Metabolite Identification

Common Name

3-Methyl-1-hydroxybutyl-TPP

Description

3-Methyl-1-hydroxybutyl-ThPP is an intermediate in valine, leucine and isoleucine degradation(KEGG ID C15974). It is the second to last step in the synthesis of 3-methylbutanoyl-CoA and is converted from 4-methyl-2-oxopentanoate via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4]. It is then converted to S-(3-methylbutanoyl)-dihydrolipoamide-E via the enzyme 2-oxoisovalerate dehydrogenase [EC:1.2.4.4].

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₇H₂₉N₄O₈P₂S

Average Mass

511.447

Monoisotopic Mass

511.1181326

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p+1

InChI Key

OZAWOYZVNPQFFO-UHFFFAOYSA-O

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Not Available

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 (eluted)	2025-10-24	412.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	466.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	134.6
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	364.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	319.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	167.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (void)	2025-10-24	505.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	793.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	247.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	144.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	344.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	158.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	85.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	464.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	463.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	61.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	221.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	702.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	606.7

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_1	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	2152.58
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_2	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	1896.13
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_3	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1396.87
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_4	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	703.624
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_5	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard non polar	2025-10-24	1853.79
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_6	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2000.53
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_7	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2363.51
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_8	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1743.97
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_9	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1547.48
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_10	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2143.91
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_11	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1277.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_12	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2203.08
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_13	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2199.17
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_14	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1413.58
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_15	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2448.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_16	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1747.17
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_17	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1761.03
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_18	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	2910.65
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_19	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2705.65
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_20	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2095.42
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_21	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2157.42
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_22	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1611.76
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_23	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard non polar	2025-10-24	1721.21
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_24	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1354.65
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_25	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2441.11
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_26	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1843.68
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_27	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1791.45
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_28	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	2087.34
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_29	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2810.96
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_30	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2390.01
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_31	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard non polar	2025-10-24	1416.36
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_32	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1610.21
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_33	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	2453.1
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_34	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard non polar	2025-10-24	1490.49
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_1	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2215.28
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_2	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2477.93
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_3	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2134.84
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_4	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1913.02
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_5	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N)=N1	standard polar	2025-10-24	2134.67
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_6	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1832.65
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_7	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1946.88
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_8	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1886.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_9	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1826.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_10	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2254.67
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_11	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2887.72
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_12	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1407.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_13	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2691.35
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_14	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2288.08
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_15	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	968.404
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_16	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2759.59
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_17	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1836.96
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_18	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	2694.84
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_19	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2559.57
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_20	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1796.74
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_21	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2811.25
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_22	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1750.4
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_23	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N)=N1	standard polar	2025-10-24	1639.53
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_24	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1051.73
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_25	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2309.36
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_26	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1648.35
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_27	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	332.032
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_28	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	2925.17
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_29	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1923.9
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_30	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	254.951
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_31	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N[Si](C)(C)C)=N1	standard polar	2025-10-24	1320.18
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_32	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	1924.38
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_33	CC1=NC=C(C[N+]2=C(C(CC(C)C)O[Si](C)(C)C)SC(CCOP(=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	3490.7
Gas Chromatography	3-Methyl-1-hydroxybutyl-TPP_TMS_34	CC1=NC=C(C[N+]2=C(C(O)CC(C)C)SC(CCOP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C2C)C(N([Si](C)(C)C)[Si](C)(C)C)=N1	standard polar	2025-10-24	2509.39

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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
MMDBp0191969	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial	Enzyme	P21953	Homo sapiens
MMDBp0191970	2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial	Unknown	P12694	Homo sapiens

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	Proteobacteria	36	Human feces; Human sputum; Human ; Human pleural fluid plaque	Metabolic reconstruction
Bacteria/Eubacteria	Firmicutes	92	Human feces; Human ; Human subgingival plaque	Metabolic reconstruction
Bacteria/Eubacteria	Actinobacteria	13	Human feces; Human	Metabolic reconstruction
Bacteria/Eubacteria	Bacteroidetes	8	Human feces; Human ; Human supragingival plaque; Human subgingival plaque; Human saliva	Metabolic reconstruction
Archaea	Euryarchaeota	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
Human Feces	Detected but not Quantified									HMDB

External Links

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for 3-Methyl-1-hydroxybutyl-TPP (MMDBc0049892)

MOL for #<Metabolite:0x00007f9af0dd3f50>

3D MOL for #<Metabolite:0x00007f9af0dd3f50>

3D SDF for #<Metabolite:0x00007f9af0dd3f50>

3D-SDF for #<Metabolite:0x00007f9af0dd3f50>

PDB for #<Metabolite:0x00007f9af0dd3f50>

3D PDB for #<Metabolite:0x00007f9af0dd3f50>

SMILES for #<Metabolite:0x00007f9af0dd3f50>

INCHI for #<Metabolite:0x00007f9af0dd3f50>

Structure for #<Metabolite:0x00007f9af0dd3f50>

3D Structure for #<Metabolite:0x00007f9af0dd3f50>