Jump To Section:

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:41 UTC

Update Date

2022-03-07 02:52:22 UTC

HMDB ID

HMDB0029940

Secondary Accession Numbers

HMDB29940

Metabolite Identification

Common Name

Alginic acid

Description

Alginic acid, also referred to as algin or alginate, is a hydrophilic, anionic polysaccharide that occurs naturally in brown seaweeds (Laminaria sp., Macrocystis sp., Lessonia sp., and others). It is normally present on the cell walls and in the intracellular spaces of these seaweeds (PMID: 30000910 ). Alginate forms a viscous gel when mixed with water. It is mainly used as a thickener and stabilizer in foods, pharmaceuticals, and cosmetics. It has a unique ability to absorb and conform to small details making it ideal for creating dental impressions, hands, feet or other small-scale items. Alginate is also used as a thickening agent for soups, ice-cream, cosmetics, jellies, drinks and pharmaceutical preparations, including Gaviscon, which is used to inhibit acid reflux (PMID: 2258131 , 231639 , 4738939 , 6483217 , 13224336 ). Alginate is also used as a pharmaceutical ingredient to treat a variety of health conditions including diabetes, cholesterol, obesity, and digestive tract problems (PMID: 27738945 , 6355904 , 22054948 ). Its principal function in biomedical applications is as a hydrogel to treat wound healing and in tissue engineering (PMID: 23020277 , 1724711 , 31841826 , 391598 , 19235799 , 30959985 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309121719332D          

 26 27  0  0  0  0            999 V2000
    0.7144    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0029940
     RDKit          3D
Alginic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.7510   -1.6870   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.8638   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5017   -3.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.2676   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.6148   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.1285    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    1.0474    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.5683    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.2372   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.3230   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.4619   -2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.2764   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.9677   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.2745    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.9214   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.6465   -0.1607 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    0.1651    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.9828    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.5932    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.3425    2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    0.0701    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.3760    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.7389    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -1.8131    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -1.3253   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -2.0500   -0.4109 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.3999   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.3543   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.8701   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.5138   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    2.0615   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.6507   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    2.0072    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.3930    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    3.0186   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.0488    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.5162    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6010    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.1334    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.3735    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.4038    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -0.1280    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.5542    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1374   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.1468    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.3418   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  4  1  0
 19  8  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END

  Mrv1652309121719332D          

 26 27  0  0  0  0            999 V2000
    0.7144    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.0937    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.2687    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029940

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O12P2/c13-1-3(15)12(24-26)22-6(9(17)18)5(1)21-11-4(16)2(14)8(25)7(23-11)10(19)20/h1-8,11-16H,25-26H2,(H,17,18)(H,19,20)

> <INCHI_KEY>
FHVDTGUDJYJELY-UHFFFAOYSA-N

> <FORMULA>
C12H20O12P2

> <MOLECULAR_WEIGHT>
418.2275

> <EXACT_MASS>
418.042999128

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.316477353841066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-4.0842

> <ALOGPS_LOGS>
-0.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.821374965424614

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1397070689014512

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3394125774389307

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
77.9755

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029940
     RDKit          3D
Alginic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.7510   -1.6870   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.8638   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5017   -3.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.2676   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.6148   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.1285    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    1.0474    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.5683    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.2372   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.3230   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.4619   -2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.2764   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.9677   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.2745    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.9214   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.6465   -0.1607 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    0.1651    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.9828    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.5932    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.3425    2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    0.0701    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.3760    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.7389    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -1.8131    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -1.3253   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -2.0500   -0.4109 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.3999   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.3543   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.8701   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.5138   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    2.0615   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.6507   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    2.0072    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.3930    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    3.0186   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.0488    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.5162    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6010    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.1334    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.3735    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.4038    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -0.1280    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.5542    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1374   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.1468    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.3418   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  4  1  0
 19  8  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 12-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-17         0                                  
HETATM    1  O   UNK     0       1.334   5.775   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   4.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.465   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334   4.235   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   1.925   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   1.155   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -1.155   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -0.385   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -2.695   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -3.465   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -3.465   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -5.005   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -2.667  -5.775   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -2.667  -2.695   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.667  -1.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -0.385   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.001   1.155   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335  -1.155   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.334   1.155   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   3.465   0.000  0.00  0.00           C+0
HETATM   23  P   UNK     0       4.001   4.235   0.000  0.00  0.00           P+0
HETATM   24  C   UNK     0       4.001   1.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335   1.925   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.385   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21    2   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0029940
HETATM    1  O1  UNL     1      -3.751  -1.687  -3.064  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.946  -0.864  -2.574  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.820  -0.502  -3.269  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.192  -0.268  -1.242  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.194   0.615  -0.871  1.00  0.00           O  
HETATM    6  C3  UNL     1      -1.338   0.128   0.111  1.00  0.00           C  
HETATM    7  O4  UNL     1      -0.339   1.047   0.312  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.942   0.568   0.136  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.687   1.237  -0.987  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.054   0.323  -2.059  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.187  -0.462  -2.524  1.00  0.00           O  
HETATM   12  O6  UNL     1       3.316   0.276  -2.597  1.00  0.00           O  
HETATM   13  O7  UNL     1       2.723   1.968  -0.518  1.00  0.00           O  
HETATM   14  C7  UNL     1       3.692   1.275   0.115  1.00  0.00           C  
HETATM   15  O8  UNL     1       4.803   0.921  -0.641  1.00  0.00           O  
HETATM   16  P1  UNL     1       6.270   1.647  -0.161  1.00  0.00           P  
HETATM   17  C8  UNL     1       3.162   0.165   0.952  1.00  0.00           C  
HETATM   18  O9  UNL     1       2.985  -0.983   0.188  1.00  0.00           O  
HETATM   19  C9  UNL     1       1.758   0.593   1.403  1.00  0.00           C  
HETATM   20  O10 UNL     1       1.339  -0.342   2.333  1.00  0.00           O  
HETATM   21  C10 UNL     1      -2.150   0.070   1.400  1.00  0.00           C  
HETATM   22  O11 UNL     1      -2.527   1.376   1.710  1.00  0.00           O  
HETATM   23  C11 UNL     1      -3.416  -0.739   1.198  1.00  0.00           C  
HETATM   24  O12 UNL     1      -3.471  -1.813   2.085  1.00  0.00           O  
HETATM   25  C12 UNL     1      -3.472  -1.325  -0.201  1.00  0.00           C  
HETATM   26  P2  UNL     1      -5.174  -2.050  -0.411  1.00  0.00           P  
HETATM   27  H1  UNL     1      -1.360   0.400  -3.196  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.136   0.354  -1.290  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.019  -0.870  -0.165  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.835  -0.514  -0.143  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.977   2.062  -1.431  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.734  -0.651  -2.704  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.149   2.007   0.892  1.00  0.00           H  
HETATM   34  H8  UNL     1       6.616   1.393   1.205  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.401   3.019  -0.556  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.800  -0.049   1.844  1.00  0.00           H  
HETATM   37  H11 UNL     1       3.812  -1.516   0.145  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.881   1.601   1.830  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.993  -1.133   1.877  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.605  -0.374   2.232  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.397   1.404   2.188  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.331  -0.128   1.384  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.932  -2.554   1.662  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.744  -2.137  -0.284  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.878  -2.147   0.840  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.923  -1.342  -1.430  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   27
CONECT    4    5   25   28
CONECT    5    6
CONECT    6    7   21   29
CONECT    7    8
CONECT    8    9   19   30
CONECT    9   10   13   31
CONECT   10   11   11   12
CONECT   12   32
CONECT   13   14
CONECT   14   15   17   33
CONECT   15   16
CONECT   16   34   35
CONECT   17   18   19   36
CONECT   18   37
CONECT   19   20   38
CONECT   20   39
CONECT   21   22   23   40
CONECT   22   41
CONECT   23   24   25   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   45   46
END

HMDB0029940
     RDKit          3D
Alginic acid
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.7510   -1.6870   -3.0641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.8638   -2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.5017   -3.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   -0.2676   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    0.6148   -0.8713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382    0.1285    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391    1.0474    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418    0.5683    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872    1.2372   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538    0.3230   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -0.4619   -2.5240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.2764   -2.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    1.9677   -0.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.2745    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8029    0.9214   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    1.6465   -0.1607 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1623    0.1651    0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854   -0.9828    0.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    0.5932    1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.3425    2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505    0.0701    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.3760    1.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4163   -0.7389    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709   -1.8131    2.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719   -1.3253   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1737   -2.0500   -0.4109 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.3999   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.3543   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190   -0.8701   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -0.5138   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773    2.0615   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -0.6507   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1485    2.0072    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162    1.3930    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    3.0186   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.0488    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -1.5162    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6010    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.1334    1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048   -0.3735    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968    1.4038    2.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -0.1280    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9317   -2.5542    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441   -2.1374   -0.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8785   -2.1468    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9232   -1.3418   -1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25  4  1  0
 19  8  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Alginate	Generator
e400	HMDB
Gum levan	HMDB
Kelacid	HMDB
Levan gum	HMDB
Norgine	HMDB
Sazio	HMDB
Alginate, calcium	HMDB
Alginate, copper	HMDB
Calcium alginate, sodium	HMDB
Kalrostat	HMDB
Xantalgin	HMDB
Alginic acid, calcium salt	HMDB
Sodium calcium alginate	HMDB
Barium alginate	HMDB
Potassium alginate	HMDB
Alginate, potassium	HMDB
Alginates	HMDB
Alginic acid, barium salt	HMDB
Poly(mannuronic acid), sodium salt	HMDB
Alginate, sodium	HMDB
Alloid g	HMDB
Kalrostat 2	HMDB
Kaltostat	HMDB
Alginic acid, potassium salt	HMDB
Calginat	HMDB
Alginate, barium	HMDB
Alginate, sodium calcium	HMDB
Alginic acid, copper salt	HMDB
Vocoloid	HMDB
Alginic acid, sodium salt	HMDB
Calcium alginate	HMDB
Copper alginate	HMDB
Sodium alginate	HMDB
6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylate	HMDB
Poly(mannuronic acid)	HMDB
Polymannuronic acid	HMDB
Polymannuronic-guluronic acid	HMDB
Alginic acid	MeSH

Chemical Formula

C₁₂H₂₀O₁₂P₂

Average Molecular Weight

418.2275

Monoisotopic Molecular Weight

418.042999128

IUPAC Name

6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylic acid

Traditional Name

6-{[2-carboxy-4,5-dihydroxy-6-(phosphanyloxy)oxan-3-yl]oxy}-4,5-dihydroxy-3-phosphanyloxane-2-carboxylic acid

CAS Registry Number

9005-32-7

SMILES

OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O

InChI Identifier

InChI=1S/C12H20O12P2/c13-1-3(15)12(24-26)22-6(9(17)18)5(1)21-11-4(16)2(14)8(25)7(23-11)10(19)20/h1-8,11-16H,25-26H2,(H,17,18)(H,19,20)

InChI Key

FHVDTGUDJYJELY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029940)
Cytoplasm (HMDB: HMDB0029940)

Source

Exogenous

Exogenous (HMDB: HMDB0029940)

Food

Food (HMDB: HMDB0029940)

Endogenous

Endogenous (HMDB: HMDB0029940)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0029940)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	716.00 to 718.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-3.203 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	217 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.1	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.98 m³·mol⁻¹	ChemAxon
Polarizability	35.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	194.18	31661259
DarkChem	[M-H]-	187.091	31661259
DeepCCS	[M+H]+	173.185	30932474
DeepCCS	[M-H]-	170.827	30932474
DeepCCS	[M-2H]-	204.56	30932474
DeepCCS	[M+Na]+	179.788	30932474
AllCCS	[M+H]+	185.3	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.2	32859911
AllCCS	[M-H]-	186.7	32859911
AllCCS	[M+Na-2H]-	186.8	32859911
AllCCS	[M+HCOO]-	187.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alginic acid	OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O	4118.6	Standard polar	33892256
Alginic acid	OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O	3050.1	Standard non polar	33892256
Alginic acid	OC1C(O)C(OC2C(O)C(O)C(OP)OC2C(O)=O)OC(C1P)C(O)=O	3424.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alginic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C1P	3311.5	Semi standard non polar	33892256
Alginic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C(P)C1O	3316.8	Semi standard non polar	33892256
Alginic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(OP)OC(C(=O)O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3293.4	Semi standard non polar	33892256
Alginic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O)C2O)C1O	3297.4	Semi standard non polar	33892256
Alginic acid,1TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3272.1	Semi standard non polar	33892256
Alginic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O)C(O)C1P	3274.5	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C(P)C1O[Si](C)(C)C	3285.5	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #10	C[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O)C2O)C1O[Si](C)(C)C	3271.0	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O	3205.9	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)C(O)C(O)C1P	3210.9	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3215.1	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O)C(O)C(O)C1P	3210.4	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O)C(O)C(O)C1P	3181.2	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O	3227.0	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #3	C[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O[Si](C)(C)C)C2O)C1O	3263.3	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C1P	3262.5	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O)C(O[Si](C)(C)C)C1P	3238.5	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C	3231.3	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #7	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O)OC(C(=O)O)C(P)C1O	3269.7	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #8	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C(P)C1O	3266.9	Semi standard non polar	33892256
Alginic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O[Si](C)(C)C)C(O)C1P	3243.2	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3159.1	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1P	3155.0	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C	3114.5	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C	3105.5	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O)C(O[Si](C)(C)C)C(O)C1P	3081.9	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #14	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(P)C1O	3239.1	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1P	3139.1	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1P	3142.5	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O	3094.9	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1P	3141.4	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C)C(O)C(O)C1P	3043.3	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #2	C[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1O	3255.9	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O)C(O)C(O)C1P	3054.4	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #3	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)OC(C(=O)O)C(P)C1O[Si](C)(C)C	3245.6	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3164.5	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O	3128.0	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O	3124.6	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O)C(O)C(O[Si](C)(C)C)C1P	3082.9	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1P	3148.5	Semi standard non polar	33892256
Alginic acid,3TMS,isomer #9	C[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C1P	3246.2	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3090.6	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1P	3123.1	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C	3049.2	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O)C1P	3038.5	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1P	3016.3	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1P	3112.0	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O)C1P	2993.6	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3069.4	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3037.9	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3107.0	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #5	C[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)OC(C(=O)O)C(P)C1O[Si](C)(C)C	3173.1	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3109.6	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O	3067.8	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O)C(O)C(O[Si](C)(C)C)C1P	3023.1	Semi standard non polar	33892256
Alginic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1P	3016.4	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3039.7	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3014.4	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	2989.8	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	3085.4	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1P	2977.2	Semi standard non polar	33892256
Alginic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1P	2996.9	Semi standard non polar	33892256
Alginic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C)OC(OP)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1P	2944.3	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C1P	3557.6	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C(P)C1O	3555.2	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(OP)OC(C(=O)O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3539.6	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O)C2O)C1O	3538.0	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3520.3	Semi standard non polar	33892256
Alginic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O)C(O)C1P	3526.3	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O)OC(C(=O)O)C(P)C1O[Si](C)(C)C(C)(C)C	3695.2	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O)C2O)C1O[Si](C)(C)C(C)(C)C	3669.1	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O	3618.6	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1P	3625.9	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O	3619.4	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1P	3617.4	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O)C(O)C(O)C1P	3588.7	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O	3637.2	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C2O)C1O	3671.9	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1P	3675.3	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3644.9	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C(C)(C)C	3628.2	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)OC(C(=O)O)C(P)C1O	3666.6	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(P)C1O	3673.0	Semi standard non polar	33892256
Alginic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3636.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3759.1	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3783.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C(C)(C)C	3739.6	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C(C)(C)C	3742.9	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3714.6	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(P)C1O	3768.3	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3741.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3755.6	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O	3733.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1P	3746.0	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1P	3708.8	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OP)OC(C(=O)O)C(OC2OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O	3785.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O)C1P	3702.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(P)C1O[Si](C)(C)C(C)(C)C	3786.3	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1P	3760.5	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O	3762.5	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O	3765.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3720.7	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3768.9	Semi standard non polar	33892256
Alginic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C1P	3792.0	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3884.9	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3897.9	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O)C1O[Si](C)(C)C(C)(C)C	3865.6	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3861.1	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3868.3	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1P	3879.3	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1P	3850.1	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3892.3	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1P	3863.5	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1P	3880.5	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2C(C(=O)O)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)OC(C(=O)O)C(P)C1O[Si](C)(C)C(C)(C)C	3913.4	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1P	3902.5	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OP)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C(=O)O)C(P)C(O[Si](C)(C)C(C)(C)C)C1O	3886.1	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3862.3	Semi standard non polar	33892256
Alginic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2C(C(=O)O[Si](C)(C)C(C)(C)C)OC(OP)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1P	3874.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9243200000-d5b1e8aa630e36f4264d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00kb-9121024000-e89a4431b97c85a3aa50	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_4_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_5_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_5_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (TBDMS_4_13) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alginic acid GC-MS ("Alginic acid,3TMS,#14" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 10V, Positive-QTOF	splash10-0zir-0194800000-8fb1fd854f8df86247ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 20V, Positive-QTOF	splash10-0a6r-0292000000-c4aac63a56482ad7b286	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 40V, Positive-QTOF	splash10-056r-3950000000-f565d444faec7d106d3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 10V, Negative-QTOF	splash10-0691-0579300000-8b84d35a3033df525652	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 20V, Negative-QTOF	splash10-0a4i-5963000000-ef424b7a7f11f8d668fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 40V, Negative-QTOF	splash10-0a6s-2930000000-18bac6b4cce4b7411c36	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 10V, Positive-QTOF	splash10-0gb9-0012900000-e54dcab7ebfacec2f8bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 20V, Positive-QTOF	splash10-002g-1912200000-381b88c9dd519422472e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 40V, Positive-QTOF	splash10-0aba-4920000000-1c4a03ee372a58c67b8a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 10V, Negative-QTOF	splash10-014i-0001900000-0f2d66f552dec532c56f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 20V, Negative-QTOF	splash10-0aov-3975300000-46106ceb8fbddc7b0d8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alginic acid 40V, Negative-QTOF	splash10-056u-9720000000-1276804a47afb4b425c1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB13518

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001212

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C01768

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Alginic acid

METLIN ID

Not Available

PubChem Compound

131704328

PDB ID

Not Available

ChEBI ID

17548

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1097561

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Authors unspecified: Seaweed. 2006. [PubMed:30000910 ]
Hutt HJ, Tauber O, Flach D: [Gaviscon in reflux symptoms. Results of a drug monitoring study]. Fortschr Med. 1990 Oct 30;108(31):598-600. [PubMed:2258131 ]
Malmud LS, Charkes ND, Littlefield J, Reilley J, Stern H, Rosenberg R, Fisher RS: The mode of action alginic acid compound in the reduction of gastroesophageal reflux. J Nucl Med. 1979 Oct;20(10):1023-8. [PubMed:231639 ]
Fiedler F, Leysath G, Werle E: Hdrolysis of amino-acid esters by pig-pancreatic kallikrein. Eur J Biochem. 1973 Jul 2;36(1):152-9. doi: 10.1111/j.1432-1033.1973.tb02895.x. [PubMed:4738939 ]
Triggiani E, Tricarico A, Liguori G: [Control of reflux esophagitis in gastroresected patients. Medical treatment with alginic acid]. Minerva Chir. 1984 Jun 15;39(11):869-74. [PubMed:6483217 ]
VOGT H: [The use of alginic acid and alginates in pharmaceutical technology. 5. Studies on drugs and galenic preparations]. Pharm Zentralhalle Dtschl. 1954 Sep;93(9):323-33. [PubMed:13224336 ]
Calafiore R, Basta G, Montanucci P: Microencapsulation of Islets for the Treatment of Type 1 Diabetes Mellitus (T1D). Methods Mol Biol. 2017;1479:283-304. doi: 10.1007/978-1-4939-6364-5_23. [PubMed:27738945 ]
Smedile G, Pata P, Sobbrio G, Morabito S, Mancuso MT, Lo Greco G, Forgione F, Russo R, Coppolino A, Arcoraci A: [Pharmacological effects of an alginic acid treatment in young obese subjects and its effect on changes in blood gastrin, blood glucagon, immunoreactive insulin and C-peptide]. Minerva Dietol Gastroenterol. 1983 Jul-Sep;29(3):191-202. [PubMed:6355904 ]
Shirosaki M, Koyama T: Laminaria japonica as a food for the prevention of obesity and diabetes. Adv Food Nutr Res. 2011;64:199-212. doi: 10.1016/B978-0-12-387669-0.00015-6. [PubMed:22054948 ]
Cheng Y, Yu S, Zhen X, Wang X, Wu W, Jiang X: Alginic acid nanoparticles prepared through counterion complexation method as a drug delivery system. ACS Appl Mater Interfaces. 2012 Oct 24;4(10):5325-32. doi: 10.1021/am3012627. Epub 2012 Oct 11. [PubMed:23020277 ]
Ushakov RV, Dugarov BD, Iakubovich VS, Komissarova AL, Shargorodskii VM: [The use of alginic acid-based preparations for treating suppurative wounds of the maxillofacial area and neck]. Stomatologiia (Mosk). 1991 Sep-Oct;(5):46-7. [PubMed:1724711 ]
Forouzandehdel S, Forouzandehdel S, Rezghi Rami M: Synthesis of a novel magnetic starch-alginic acid-based biomaterial for drug delivery. Carbohydr Res. 2020 Jan;487:107889. doi: 10.1016/j.carres.2019.107889. Epub 2019 Dec 6. [PubMed:31841826 ]
Iasnitskii BG, Bezuglaia LP, Dol'berg EB: [Alginic acid in pharmacy and medicine]. Farmatsiia. 1979 Nov-Dec;28(6):58-62. [PubMed:391598 ]
Guo R, Li R, Li X, Zhang L, Jiang X, Liu B: Dual-functional alginic acid hybrid nanospheres for cell imaging and drug delivery. Small. 2009 Mar;5(6):709-17. doi: 10.1002/smll.200801375. [PubMed:19235799 ]
Tiwari S, Patil R, Bahadur P: Polysaccharide Based Scaffolds for Soft Tissue Engineering Applications. Polymers (Basel). 2018 Dec 20;11(1). pii: polym11010001. doi: 10.3390/polym11010001. [PubMed:30959985 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 2B4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGTs are of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isozyme is active on polyhydroxylated estrogens (such as estriol, 4-hydroxyestrone and 2-hydroxyestriol) and xenobiotics (such as 4-methylumbelliferone, 1-naphthol, 4-nitrophenol, 2-aminophenol, 4-hydroxybiphenyl and menthol). It is capable of 6 alpha-hydroxyglucuronidation of hyodeoxycholic acid.
Gene Name:: UGT2B4
Uniprot ID:: P06133
Molecular weight:: 60512.035

Enzyme Details

2. UDP-glucuronosyltransferase 1-4

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate.
Gene Name:: UGT1A4
Uniprot ID:: P22310
Molecular weight:: 60024.535

Enzyme Details

3. UDP-glucuronosyltransferase 2B7

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. Its unique specificity for 3,4-catechol estrogens and estriol suggests it may play an important role in regulating the level and activity of these potent and active estrogen metabolites. Is also active with androsterone, hyodeoxycholic acid and tetrachlorocatechol (in vitro).
Gene Name:: UGT2B7
Uniprot ID:: P16662
Molecular weight:: 60720.15

Enzyme Details

4. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Enzyme Details

5. UDP-glucuronosyltransferase 1-9

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A9
Uniprot ID:: O60656
Molecular weight:: 59940.495

Enzyme Details

6. UDP-glucuronosyltransferase 1-6

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform has specificity for phenols.
Gene Name:: UGT1A6
Uniprot ID:: P19224
Molecular weight:: 60750.215

Showing metabocard for Alginic acid (HMDB0029940)

MOL for HMDB0029940 (Alginic acid)

3D MOL for HMDB0029940 (Alginic acid)

3D SDF for HMDB0029940 (Alginic acid)

3D-SDF for HMDB0029940 (Alginic acid)

PDB for HMDB0029940 (Alginic acid)

3D PDB for HMDB0029940 (Alginic acid)

SMILES for HMDB0029940 (Alginic acid)

INCHI for HMDB0029940 (Alginic acid)

Structure for HMDB0029940 (Alginic acid)

3D Structure for HMDB0029940 (Alginic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes