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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:23:51 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039860

Secondary Accession Numbers

HMDB39860

Metabolite Identification

Common Name

Propylene glycol alginate

Description

Propylene glycol alginate is a stabiliser, emulsifier, thickener, formulation aid, surface active agent and flavouring adjunct or adjuvant for foodstuffs Propylene glycol alginate (PGA) is an emulsifier, stabilizer, and thickener used in food products. It is a food additive with E number E405. Chemically, propylene glycol alginate is an ester of alginic acid, which is derived from kelp. Some of the carboxyl groups are esterified with propylene glycol, some are neutralized with an appropriate alkali, and some remain free.

Structure

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


  Mrv0541 05061311272D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
M  END

HMDB0039860
     RDKit          3D
Propylene glycol alginate
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.1189    1.0765    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.6366    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.6914    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -0.5833    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.0171    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -1.2323   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -1.6228   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.0037   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.0664    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.5021   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.6343    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.2107    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.2404   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.7262   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.7680    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.4546   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    1.1415   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    1.2518   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    1.9463   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.9284    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -1.5897   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.4806    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.5468   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.8478   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.0838    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -2.4368    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.2375   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.0654   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.6349   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    2.0357   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    0.3974    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.1020    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    1.0883    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.0896    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -2.0470    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -1.7119   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.0880    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.3272    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.3329   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.6052   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    2.1666   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    0.1964    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    2.5026    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    1.1727   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4739    2.6042   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3865    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.8477   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.7871    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -2.4620    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -1.0347    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -2.5027   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.9528    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.7066    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -2.7300    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    2.0105   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3505   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    2.6019    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    2.0082   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 25 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv0541 05061311272D          

 30 31  0  0  0  0            999 V2000
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 10  1  0  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  2  0  0  0  0
 26  3  1  0  0  0  0
 26 16  1  0  0  0  0
 27  4  1  0  0  0  0
 27 15  1  0  0  0  0
 28 11  1  0  0  0  0
 28 17  1  0  0  0  0
 29 12  1  0  0  0  0
 29 17  1  0  0  0  0
 30 13  1  0  0  0  0
 30 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039860

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

> <INCHI_KEY>
HDSBZMRLPLPFLQ-UHFFFAOYSA-N

> <FORMULA>
C17H28O13

> <MOLECULAR_WEIGHT>
440.3964

> <EXACT_MASS>
440.152990982

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
41.72517949773332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-2.377713974999999

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.044385122154196

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2562285362041044

> <JCHEM_PKA_STRONGEST_BASIC>
-2.873666385872281

> <JCHEM_POLAR_SURFACE_AREA>
201.66999999999993

> <JCHEM_REFRACTIVITY>
91.6222

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039860
     RDKit          3D
Propylene glycol alginate
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.1189    1.0765    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.6366    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.6914    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -0.5833    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.0171    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -1.2323   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -1.6228   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.0037   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.0664    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.5021   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.6343    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.2107    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.2404   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.7262   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.7680    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.4546   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    1.1415   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    1.2518   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    1.9463   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.9284    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -1.5897   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.4806    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.5468   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.8478   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.0838    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -2.4368    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.2375   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.0654   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.6349   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    2.0357   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    0.3974    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.1020    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    1.0883    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.0896    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -2.0470    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -1.7119   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.0880    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.3272    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.3329   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.6052   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    2.1666   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    0.1964    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    2.5026    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    1.1727   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4739    2.6042   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3865    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.8477   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.7871    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -2.4620    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -1.0347    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -2.5027   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.9528    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.7066    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -2.7300    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    2.0105   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3505   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    2.6019    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    2.0082   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 25 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   26                                                            
CONECT    4    5   27                                                       
CONECT    5    1    4   18                                                  
CONECT    6    2    7   11                                                  
CONECT    7    6    9   19                                                  
CONECT    8   10   12   20                                                  
CONECT    9    7   17   21                                                  
CONECT   10    8   16   22                                                  
CONECT   11    6   15   28                                                  
CONECT   12    8   13   29                                                  
CONECT   13   12   14   30                                                  
CONECT   14   13   23   24                                                  
CONECT   15   11   25   27                                                  
CONECT   16   10   26   30                                                  
CONECT   17    9   28   29                                                  
CONECT   18    5                                                            
CONECT   19    7                                                            
CONECT   20    8                                                            
CONECT   21    9                                                            
CONECT   22   10                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26    3   16                                                       
CONECT   27    4   15                                                       
CONECT   28   11   17                                                       
CONECT   29   12   17                                                       
CONECT   30   13   16                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0039860
HETATM    1  C1  UNL     1       7.119   1.076   1.334  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.221   0.637   0.367  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.907   0.691   0.845  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.461  -0.583   0.952  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.492  -1.017   0.101  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.021  -1.232  -1.246  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.284  -1.623  -2.183  1.00  0.00           O  
HETATM    8  O4  UNL     1       5.355  -1.004  -1.498  1.00  0.00           O  
HETATM    9  C5  UNL     1       2.325  -0.066   0.171  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.209  -0.502  -0.493  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.084  -0.634   0.336  1.00  0.00           C  
HETATM   12  O6  UNL     1      -0.924   0.211   0.021  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.949  -0.240  -0.728  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.085   0.726  -0.620  1.00  0.00           C  
HETATM   15  O7  UNL     1      -3.039   1.768   0.067  1.00  0.00           O  
HETATM   16  O8  UNL     1      -4.233   0.455  -1.310  1.00  0.00           O  
HETATM   17  C9  UNL     1      -5.420   1.142  -1.394  1.00  0.00           C  
HETATM   18  C10 UNL     1      -6.165   1.252  -0.103  1.00  0.00           C  
HETATM   19  C11 UNL     1      -7.506   1.946  -0.323  1.00  0.00           C  
HETATM   20  O9  UNL     1      -5.427   1.928   0.845  1.00  0.00           O  
HETATM   21  C12 UNL     1      -2.504  -1.590  -0.296  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.896  -1.481   1.157  1.00  0.00           C  
HETATM   23  C14 UNL     1      -1.325  -2.547  -0.483  1.00  0.00           C  
HETATM   24  O10 UNL     1      -1.682  -3.848  -0.156  1.00  0.00           O  
HETATM   25  C15 UNL     1      -0.244  -2.084   0.426  1.00  0.00           C  
HETATM   26  O11 UNL     1      -0.592  -2.437   1.746  1.00  0.00           O  
HETATM   27  C16 UNL     1       2.787   1.237  -0.420  1.00  0.00           C  
HETATM   28  O12 UNL     1       2.770   1.065  -1.823  1.00  0.00           O  
HETATM   29  C17 UNL     1       4.159   1.635  -0.022  1.00  0.00           C  
HETATM   30  O13 UNL     1       4.911   2.036  -1.152  1.00  0.00           O  
HETATM   31  H1  UNL     1       7.000   0.397   2.215  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.792   2.102   1.674  1.00  0.00           H  
HETATM   33  H3  UNL     1       8.157   1.088   0.975  1.00  0.00           H  
HETATM   34  H4  UNL     1       4.990   1.090   1.904  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.198  -2.047   0.469  1.00  0.00           H  
HETATM   36  H6  UNL     1       6.074  -1.712  -1.433  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.088   0.088   1.234  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.442  -0.327   1.365  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.721  -0.333  -1.828  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.097   0.605  -2.129  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.280   2.167  -1.821  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.395   0.196   0.233  1.00  0.00           H  
HETATM   43  H13 UNL     1      -7.779   2.503   0.604  1.00  0.00           H  
HETATM   44  H14 UNL     1      -8.279   1.173  -0.528  1.00  0.00           H  
HETATM   45  H15 UNL     1      -7.474   2.604  -1.217  1.00  0.00           H  
HETATM   46  H16 UNL     1      -5.276   1.387   1.661  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.340  -1.848  -0.952  1.00  0.00           H  
HETATM   48  H18 UNL     1      -2.252  -0.787   1.721  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.980  -2.462   1.661  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.924  -1.035   1.177  1.00  0.00           H  
HETATM   51  H21 UNL     1      -1.024  -2.503  -1.534  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.784  -3.953   0.824  1.00  0.00           H  
HETATM   53  H23 UNL     1       0.671  -2.707   0.201  1.00  0.00           H  
HETATM   54  H24 UNL     1       0.204  -2.730   2.257  1.00  0.00           H  
HETATM   55  H25 UNL     1       2.013   2.011  -0.215  1.00  0.00           H  
HETATM   56  H26 UNL     1       1.934   1.351  -2.223  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.053   2.602   0.559  1.00  0.00           H  
HETATM   58  H28 UNL     1       5.877   2.008  -0.973  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4   29   34
CONECT    4    5
CONECT    5    6    9   35
CONECT    6    7    7    8
CONECT    8   36
CONECT    9   10   27   37
CONECT   10   11
CONECT   11   12   25   38
CONECT   12   13
CONECT   13   14   21   39
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   40   41
CONECT   18   19   20   42
CONECT   19   43   44   45
CONECT   20   46
CONECT   21   22   23   47
CONECT   22   48   49   50
CONECT   23   24   25   51
CONECT   24   52
CONECT   25   26   53
CONECT   26   54
CONECT   27   28   29   55
CONECT   28   56
CONECT   29   30   57
CONECT   30   58
END

HMDB0039860
     RDKit          3D
Propylene glycol alginate
 58 59  0  0  0  0  0  0  0  0999 V2000
    7.1189    1.0765    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    0.6366    0.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.6914    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -0.5833    0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -1.0171    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210   -1.2323   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835   -1.6228   -2.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   -1.0037   -1.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248   -0.0664    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -0.5021   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0843   -0.6343    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.2107    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9491   -0.2404   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852    0.7262   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.7680    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.4546   -1.3096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196    1.1415   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1648    1.2518   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    1.9463   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4274    1.9284    0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -1.5897   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -1.4806    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -2.5468   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6825   -3.8478   -0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436   -2.0838    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918   -2.4368    1.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    1.2375   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703    1.0654   -1.8232 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1588    1.6349   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9110    2.0357   -1.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9997    0.3974    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.1020    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    1.0883    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9898    1.0896    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -2.0470    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -1.7119   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.0880    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418   -0.3272    1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -0.3329   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0973    0.6052   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2798    2.1666   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3952    0.1964    0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    2.5026    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2792    1.1727   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4739    2.6042   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757    1.3865    1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -1.8477   -0.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520   -0.7871    1.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795   -2.4620    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9241   -1.0347    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -2.5027   -1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -3.9528    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -2.7066    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043   -2.7300    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0132    2.0105   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3505   -2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    2.6019    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    2.0082   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  3  1  0
 25 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 11 38  1  0
 13 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
 29 57  1  0
 30 58  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Propylene glycol alginic acid	Generator
Colloid 602	HMDB
Dricoid	HMDB
e405	HMDB
FEMA 2941	HMDB
Kelcoloid	HMDB
Many other trade names	HMDB
3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylate	Generator
Propylene glycol alginate	MeSH
Propylene glycol alginate ester	MeSH
PGAE	MeSH

Chemical Formula

C₁₇H₂₈O₁₃

Average Molecular Weight

440.3964

Monoisotopic Molecular Weight

440.152990982

IUPAC Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

Traditional Name

3-({3,4-dihydroxy-6-[(2-hydroxypropoxy)carbonyl]-5-methyloxan-2-yl}oxy)-4,5-dihydroxy-6-methoxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C17H28O13/c1-5(18)4-27-15(25)11-6(2)7(19)9(21)17(28-11)29-12-8(20)10(22)16(26-3)30-13(12)14(23)24/h5-13,16-22H,4H2,1-3H3,(H,23,24)

InChI Key

HDSBZMRLPLPFLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Bland

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039860)
Cytoplasm (HMDB: HMDB0039860)

Source

Exogenous

Exogenous (HMDB: HMDB0039860)

Food

Food (HMDB: HMDB0039860)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0039860)

Biological role

Nutrient (HMDB: HMDB0039860)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	61 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.4	ChemAxon
logS	-0.86	ALOGPS
pKa (Strongest Acidic)	3.26	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	201.67 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	91.62 m³·mol⁻¹	ChemAxon
Polarizability	41.73 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]+	201.444	31661259
DarkChem	[M-H]-	194.356	31661259
DeepCCS	[M+H]+	195.785	30932474
DeepCCS	[M-H]-	193.427	30932474
DeepCCS	[M-2H]-	227.426	30932474
DeepCCS	[M+Na]+	202.654	30932474
AllCCS	[M+H]+	198.1	32859911
AllCCS	[M+H-H2O]+	196.0	32859911
AllCCS	[M+NH4]+	199.9	32859911
AllCCS	[M+Na]+	200.5	32859911
AllCCS	[M-H]-	198.8	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.4 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0508 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.14 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	257.8 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1344.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	56.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	168.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	59.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	325.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	598.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	643.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	155.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1040.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	440.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	315.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	317.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propylene glycol alginate	COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O	4447.7	Standard polar	33892256
Propylene glycol alginate	COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O	3188.6	Standard non polar	33892256
Propylene glycol alginate	COC1OC(C(OC2OC(C(C)C(O)C2O)C(=O)OCC(C)O)C(O)C1O)C(O)=O	3339.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propylene glycol alginate,1TMS,isomer #1	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O	3271.9	Semi standard non polar	33892256
Propylene glycol alginate,1TMS,isomer #2	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O	3280.6	Semi standard non polar	33892256
Propylene glycol alginate,1TMS,isomer #3	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O)C1O	3309.7	Semi standard non polar	33892256
Propylene glycol alginate,1TMS,isomer #4	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O	3262.2	Semi standard non polar	33892256
Propylene glycol alginate,1TMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C	3276.4	Semi standard non polar	33892256
Propylene glycol alginate,1TMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O	3237.8	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O	3204.1	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #10	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O)C1O	3246.9	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #11	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O	3286.3	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #12	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C	3305.0	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O	3178.0	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3286.6	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #15	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C	3212.1	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #2	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O	3298.3	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #3	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3289.7	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #4	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3273.7	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3288.0	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O	3210.5	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O	3301.9	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3275.7	Semi standard non polar	33892256
Propylene glycol alginate,2TMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3289.7	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O	3135.0	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #10	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3205.0	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #11	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O	3128.3	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #12	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3067.0	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3109.3	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3225.6	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #15	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3238.0	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #16	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3201.0	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #17	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O	3106.7	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #18	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C	3154.3	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #19	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3244.5	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #2	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3094.4	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #20	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3100.4	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #3	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3077.6	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #4	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3115.9	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3229.7	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #6	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3239.4	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3241.8	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3180.3	Semi standard non polar	33892256
Propylene glycol alginate,3TMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3194.2	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O	3031.2	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #10	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3118.3	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #11	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3003.3	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #12	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3057.1	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3029.1	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.1	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #15	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3051.2	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #2	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O	3009.0	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #3	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O)C1O[Si](C)(C)C	3053.6	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #4	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2976.4	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #5	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3034.9	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3109.6	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3119.1	Semi standard non polar	33892256
Propylene glycol alginate,4TMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3147.5	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2907.8	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #2	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2938.7	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #3	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.5	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #4	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2900.7	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3018.6	Semi standard non polar	33892256
Propylene glycol alginate,5TMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2933.5	Semi standard non polar	33892256
Propylene glycol alginate,6TMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2860.7	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #1	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3504.6	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #2	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3491.5	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #3	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O)C1O	3548.0	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #4	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3483.5	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3494.4	Semi standard non polar	33892256
Propylene glycol alginate,1TBDMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O	3461.8	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3637.6	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #10	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O)C1O	3659.5	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #11	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3696.0	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #12	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3700.0	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3603.5	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3649.1	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #15	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3616.8	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #2	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3732.1	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #3	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3675.2	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #4	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3682.4	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3685.5	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3614.5	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3697.7	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3651.6	Semi standard non polar	33892256
Propylene glycol alginate,2TBDMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3653.2	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O	3803.3	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #10	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3834.9	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #11	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3781.5	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #12	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3745.3	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3752.4	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3839.8	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #15	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3836.6	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #16	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3806.5	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #17	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3777.0	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #18	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3779.6	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #19	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3846.4	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #2	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3761.3	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #20	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3738.5	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #3	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3779.6	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #4	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3779.5	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #5	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3855.3	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #6	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3885.2	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3874.5	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)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)C1O	3819.3	Semi standard non polar	33892256
Propylene glycol alginate,3TBDMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3821.5	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #1	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O	3898.8	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #10	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O)C(C)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)C1O[Si](C)(C)C(C)(C)C	3930.1	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #11	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3893.1	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #12	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3896.5	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #13	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.5	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #14	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3954.5	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #15	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3884.7	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #2	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O	3922.4	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #3	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3921.8	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #4	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)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)C1O	3876.1	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #5	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3881.0	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #6	COC1OC(C(=O)O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)OCC(C)O)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3894.0	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #7	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)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)C1O	3979.2	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #8	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3973.0	Semi standard non polar	33892256
Propylene glycol alginate,4TBDMS,isomer #9	COC1OC(C(=O)O)C(OC2OC(C(=O)OCC(C)O[Si](C)(C)C(C)(C)C)C(C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3994.6	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 - Propylene glycol alginate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9214300000-2f746ea693ecdfa5af8d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol alginate GC-MS (3 TMS) - 70eV, Positive	splash10-000x-4812449000-a8e7cc8cf4cd70e3f0d7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol alginate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol alginate GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propylene glycol alginate GC-MS ("Propylene glycol alginate,4TBDMS,#4" 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 - Propylene glycol alginate 10V, Positive-QTOF	splash10-0abc-4652900000-91cc996eaeac0bd00070	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 20V, Positive-QTOF	splash10-0a4l-6971200000-74400777fdab565e4cfc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 40V, Positive-QTOF	splash10-0a4l-6940000000-13deed08b0df6aee52f3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 10V, Negative-QTOF	splash10-052r-4249500000-8f4c7c503be84e0b7d17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 20V, Negative-QTOF	splash10-0a4r-9855100000-1319974d64a95df7c1cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 40V, Negative-QTOF	splash10-08fr-9830000000-e2265268cace4940a2a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 10V, Negative-QTOF	splash10-000i-1138900000-4172be6103cb7c952608	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 20V, Negative-QTOF	splash10-0ab9-4952100000-8685132e9978679fd7fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 40V, Negative-QTOF	splash10-0a4u-9520000000-7da518f31588317bddb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 10V, Positive-QTOF	splash10-00kf-0135900000-68e73babcdbb162081de	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 20V, Positive-QTOF	splash10-05ox-1930000000-f880e2b9e3f503a7c569	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propylene glycol alginate 40V, Positive-QTOF	splash10-0f6t-7950000000-2b42ead404dc838be449	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019518

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Propylene glycol alginate

METLIN ID

Not Available

PubChem Compound

131752735

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Propylene glycol alginate (HMDB0039860)

MOL for HMDB0039860 (Propylene glycol alginate)

3D MOL for HMDB0039860 (Propylene glycol alginate)

3D SDF for HMDB0039860 (Propylene glycol alginate)

3D-SDF for HMDB0039860 (Propylene glycol alginate)

PDB for HMDB0039860 (Propylene glycol alginate)

3D PDB for HMDB0039860 (Propylene glycol alginate)

SMILES for HMDB0039860 (Propylene glycol alginate)

INCHI for HMDB0039860 (Propylene glycol alginate)

Structure for HMDB0039860 (Propylene glycol alginate)

3D Structure for HMDB0039860 (Propylene glycol alginate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra