Valolaginic acid

2-[23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.1³⁴,³⁸.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²⁹,⁴¹.0³⁰,³⁵]dotetraconta-5,7,9,11,13,15,25(41),26,28,30,32,34-dodecaen-24-yl]-2-hydroxyacetic acid

Formula: C41H30O28 (970.0924)
Chinese Name:
BioDeep ID: BioDeep_00000227731 ( View LC/MS Profile)
SMILES: OC(C1C(CC(O)=O)C(=O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C3=C1C(=O)OC2C3O)C(O)=O

Found 2 Sample Hits

m/z Adducts Species Organ Scanning Sample

m/z	Adducts	Species	Organ	Scanning	Sample
988.1399	[M+NH4]+ `PPM:13.9`	Mus musculus	Urinary bladder	MALDI (CHCA)	HR2MSI_mouse_urinary_bladder - S096 - PXD001283 Resolution: 10μm, 260x134 Description Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset) The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer). R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010) Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+). Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.
971.1042	[M+H]+ `PPM:4.7`	Mytilus edulis	mantle	MALDI (DHB)	20190201_MS38_Crassostrea_Mantle_350-1500_DHB_pos_A28_10um_270x210 - MTBLS2960 Resolution: 10μm, 270x210 Description

988.1399

[M+NH4]+
PPM:13.9

Mus musculus

Urinary bladder

MALDI (CHCA)

HR2MSI_mouse_urinary_bladder - S096 - PXD001283

Resolution: 10μm, 260x134

Description

Mass spectrometry imaging of phospholipids in mouse urinary bladder (imzML dataset)
The spatial distribution of phospholipids in a tissue section of mouse urinary bladder was analyzed by MALDI MS imaging at 10 micrometer pixel size with high mass resolution (using an LTQ Orbitrap mass spectrometer).

R, ö, mpp A, Guenther S, Schober Y, Schulz O, Takats Z, Kummer W, Spengler B, Histology by mass spectrometry: label-free tissue characterization obtained from high-accuracy bioanalytical imaging. Angew Chem Int Ed Engl, 49(22):3834-8(2010)

Fig. S2: Single ion images of compounds shown in Fig. 1A-B : (upper left to lower right) m/z = 743.5482 (unknown), m/z = 741.5307 (SM (16:0), [M+K]+), m/z = 798.5410 (PC (34:1), [M+K]+), m/z = 616.1767 (heme b, M+), m/z = 772.5253 (PC (32:0), [M+K]+).

Stability of determined mass values was in the range of +/- 1 ppm over 22 hours of measurement (Fig. S4), with a standard deviation of 0.56 ppm. Accuracy data were obtained during tissue scanning experiments by monitoring the mass signal at nominal mass 798. The internal lock mass function of the Orbitrap instrument was used for automatic calibration during imaging measurements, using the known matrix-related ion signals at m/z = 137.0233, m/z = 444.0925 and m/z = 716.1246.

971.1042

[M+H]+
PPM:4.7

Mytilus edulis

mantle

MALDI (DHB)

20190201_MS38_Crassostrea_Mantle_350-1500_DHB_pos_A28_10um_270x210 - MTBLS2960

Resolution: 10μm, 270x210

Description

Valolaginic acid, also known as valolaginate, is a member of the class of compounds known as hydrolyzable tannins. Hydrolyzable tannins are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Valolaginic acid is soluble (in water) and a moderately acidic compound (based on its pKa). Valolaginic acid can be found in guava, which makes valolaginic acid a potential biomarker for the consumption of this food product.