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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:21 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029274

Secondary Accession Numbers

HMDB29274

Metabolite Identification

Common Name

Sanguisorbic acid dilactone

Description

Sanguisorbic acid dilactone belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Sanguisorbic acid dilactone is an extremely weak basic (essentially neutral) compound (based on its pKa). A polyphenol compound found in foods of plant origin (PhenolExplorer).

Structure

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


  Mrv0541 02241212112D          

 34 38  0  0  0  0            999 V2000
   -4.5081    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -0.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -3.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  2  0  0  0  0
 12  1  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 15 34  1  0  0  0  0
 14 31  1  0  0  0  0
M  END

HMDB0029274
     RDKit          3D
Sanguisorbic acid dilactone
 44 48  0  0  0  0  0  0  0  0999 V2000
    7.3794    0.2552   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.0022    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.6566    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.3847    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.0295   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.4196   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    2.0655   -2.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    1.1184   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.4789   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.4805    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    0.1545    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.5835    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.9421    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -2.5264    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -2.7193    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -4.0698    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.0953    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -2.8117    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -2.2889   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -2.9870   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -0.9374    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.3161    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    1.0277    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.6215    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.7630    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    3.1478    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.1757    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    1.8828    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.3388    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.0902    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.0023    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.7624    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.1693    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.1056    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -0.1523    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2574   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3781   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.9444   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.5085    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.5901    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.9086   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    2.6042    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.7067    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.4008    1.8182 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 10 34  2  0
 34  4  1  0
 31 12  1  0
 32 17  1  0
 33 21  2  0
 33 27  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 16 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 34 44  1  0
M  END


  Mrv0541 02241212112D          

 34 38  0  0  0  0            999 V2000
   -4.5081    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2706   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    0.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956    0.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0331    0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    1.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5706   -0.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7456   -2.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205    0.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -2.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -3.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -3.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206   -2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    0.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -0.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  6  2  0  0  0  0
 12  1  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 17  2  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  8 20  2  0  0  0  0
 16 21  1  0  0  0  0
 23 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 25 30  1  0  0  0  0
 24 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  2  0  0  0  0
 15 34  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029274

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29)

> <INCHI_KEY>
DBLLWHYTKRSJEV-UHFFFAOYSA-N

> <FORMULA>
C21H10O13

> <MOLECULAR_WEIGHT>
470.2963

> <EXACT_MASS>
470.012140406

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.970236758722294

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.866661865666667

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.005770561821117

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.914900472004976

> <JCHEM_PKA_STRONGEST_BASIC>
-4.796194367160344

> <JCHEM_POLAR_SURFACE_AREA>
220.50999999999996

> <JCHEM_REFRACTIVITY>
108.06639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029274
     RDKit          3D
Sanguisorbic acid dilactone
 44 48  0  0  0  0  0  0  0  0999 V2000
    7.3794    0.2552   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.0022    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.6566    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.3847    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.0295   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.4196   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    2.0655   -2.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    1.1184   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.4789   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.4805    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    0.1545    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.5835    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.9421    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -2.5264    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -2.7193    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -4.0698    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.0953    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -2.8117    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -2.2889   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -2.9870   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -0.9374    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.3161    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    1.0277    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.6215    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.7630    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    3.1478    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.1757    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    1.8828    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.3388    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.0902    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.0023    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.7624    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.1693    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.1056    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -0.1523    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2574   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3781   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.9444   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.5085    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.5901    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.9086   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    2.6042    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.7067    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.4008    1.8182 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 10 34  2  0
 34  4  1  0
 31 12  1  0
 32 17  1  0
 33 21  2  0
 33 27  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 16 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 34 44  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.415   0.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.955   0.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.725  -1.118   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.955  -2.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.415  -2.452   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.645  -1.118   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.645  -3.786   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.105  -3.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335  -2.452   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.105  -1.118   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.105   1.549   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -7.645   1.549   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   0.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.795  -2.452   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.025  -1.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.795   0.215   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -8.415   2.883   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -12.265  -1.118   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.725  -3.786   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.335  -5.120   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.025   1.549   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.715  -2.452   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.825  -2.452   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.485  -3.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.715  -5.120   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.825  -5.120   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.595  -3.786   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.595  -1.119   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.595  -6.453   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.485  -6.453   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.025  -3.786   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.135  -1.119   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.825   0.215   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.485  -1.119   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   19                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5    1   10                                                  
CONECT    7    5    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10   14                                                  
CONECT   10    6    9   13                                                  
CONECT   11   12   13                                                       
CONECT   12    1   11   17                                                  
CONECT   13   11   10   16                                                  
CONECT   14    9   15   31                                                  
CONECT   15   14   16   34                                                  
CONECT   16   13   15   21                                                  
CONECT   17   12                                                            
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    8                                                            
CONECT   21   16                                                            
CONECT   22   23   24                                                       
CONECT   23   22   27   28                                                  
CONECT   24   22   25   31                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   29                                                  
CONECT   27   23   26                                                       
CONECT   28   23   32   33                                                  
CONECT   29   26                                                            
CONECT   30   25                                                            
CONECT   31   24   14                                                       
CONECT   32   28                                                            
CONECT   33   28                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0029274
HETATM    1  O1  UNL     1       7.379   0.255  -0.165  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.381  -0.002   0.547  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.547  -0.657   1.768  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.049   0.385   0.095  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.905   1.030  -1.112  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.652   1.420  -1.588  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.534   2.065  -2.802  1.00  0.00           O  
HETATM    8  C5  UNL     1       2.566   1.118  -0.773  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.321   1.479  -1.204  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.670   0.480   0.431  1.00  0.00           C  
HETATM   11  O5  UNL     1       1.634   0.154   1.279  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.536  -0.584   0.983  1.00  0.00           C  
HETATM   13  C8  UNL     1       0.645  -1.942   0.756  1.00  0.00           C  
HETATM   14  O6  UNL     1       1.894  -2.526   0.841  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.454  -2.719   0.452  1.00  0.00           C  
HETATM   16  O7  UNL     1      -0.383  -4.070   0.221  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.700  -2.095   0.376  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.763  -2.812   0.086  1.00  0.00           O  
HETATM   19  C11 UNL     1      -3.974  -2.289  -0.002  1.00  0.00           C  
HETATM   20  O9  UNL     1      -4.982  -2.987  -0.281  1.00  0.00           O  
HETATM   21  C12 UNL     1      -4.156  -0.937   0.216  1.00  0.00           C  
HETATM   22  C13 UNL     1      -5.379  -0.316   0.153  1.00  0.00           C  
HETATM   23  C14 UNL     1      -5.537   1.028   0.382  1.00  0.00           C  
HETATM   24  O10 UNL     1      -6.800   1.621   0.308  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.413   1.763   0.686  1.00  0.00           C  
HETATM   26  O11 UNL     1      -4.550   3.148   0.927  1.00  0.00           O  
HETATM   27  C16 UNL     1      -3.179   1.176   0.757  1.00  0.00           C  
HETATM   28  O12 UNL     1      -2.108   1.883   1.050  1.00  0.00           O  
HETATM   29  C17 UNL     1      -0.901   1.339   1.127  1.00  0.00           C  
HETATM   30  O13 UNL     1       0.080   2.090   1.419  1.00  0.00           O  
HETATM   31  C18 UNL     1      -0.702  -0.002   0.902  1.00  0.00           C  
HETATM   32  C19 UNL     1      -1.815  -0.762   0.599  1.00  0.00           C  
HETATM   33  C20 UNL     1      -3.055  -0.169   0.521  1.00  0.00           C  
HETATM   34  C21 UNL     1       3.946   0.106   0.872  1.00  0.00           C  
HETATM   35  H1  UNL     1       6.552  -0.152   2.639  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.774   1.257  -1.738  1.00  0.00           H  
HETATM   37  H3  UNL     1       2.686   2.378  -3.217  1.00  0.00           H  
HETATM   38  H4  UNL     1       1.159   1.944  -2.069  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.991  -3.508   0.680  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.217  -4.590   0.002  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.243  -0.909  -0.086  1.00  0.00           H  
HETATM   42  H8  UNL     1      -6.906   2.604   0.477  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.749   3.707   1.150  1.00  0.00           H  
HETATM   44  H10 UNL     1       4.064  -0.401   1.818  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   35
CONECT    4    5    5   34
CONECT    5    6   36
CONECT    6    7    8    8
CONECT    7   37
CONECT    8    9   10
CONECT    9   38
CONECT   10   11   34   34
CONECT   11   12
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   39
CONECT   15   16   17   17
CONECT   16   40
CONECT   17   18   32
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   33   33
CONECT   22   23   23   41
CONECT   23   24   25
CONECT   24   42
CONECT   25   26   27   27
CONECT   26   43
CONECT   27   28   33
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32
CONECT   32   33
CONECT   34   44
END

HMDB0029274
     RDKit          3D
Sanguisorbic acid dilactone
 44 48  0  0  0  0  0  0  0  0999 V2000
    7.3794    0.2552   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.0022    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.6566    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.3847    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052    1.0295   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    1.4196   -1.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    2.0655   -2.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    1.1184   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.4789   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.4805    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    0.1545    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -0.5835    0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452   -1.9421    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940   -2.5264    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540   -2.7193    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3826   -4.0698    0.2207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -2.0953    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -2.8117    0.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -2.2889   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9824   -2.9870   -0.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564   -0.9374    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3786   -0.3161    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5374    1.0277    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003    1.6215    0.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    1.7630    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5501    3.1478    0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    1.1757    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1075    1.8828    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.3388    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.0902    1.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.0023    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8149   -0.7624    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -0.1693    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.1056    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5520   -0.1523    2.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2574   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    2.3781   -3.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.9444   -2.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.5085    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   -4.5901    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426   -0.9086   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9062    2.6042    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    3.7067    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -0.4008    1.8182 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 10 34  2  0
 34  4  1  0
 31 12  1  0
 32 17  1  0
 33 21  2  0
 33 27  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
  9 38  1  0
 14 39  1  0
 16 40  1  0
 22 41  1  0
 24 42  1  0
 26 43  1  0
 34 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Sanguisorbate dilactone	Generator
3,4-Dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaen-5-yl}oxy)benzoate	Generator

Chemical Formula

C₂₁H₁₀O₁₃

Average Molecular Weight

470.2963

Monoisotopic Molecular Weight

470.012140406

IUPAC Name

3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid

Traditional Name

3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-5-yl}oxy)benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C21H10O13/c22-6-1-4(19(28)29)2-8(12(6)24)32-18-11-10-9-5(20(30)33-17(10)14(26)15(18)27)3-7(23)13(25)16(9)34-21(11)31/h1-3,22-27H,(H,28,29)

InChI Key

DBLLWHYTKRSJEV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
7,8-dihydroxycoumarin
Gallic acid or derivatives
Dihydroxybenzoic acid
Isocoumarin
Diaryl ether
Coumarin
Hydroxybenzoic acid
Benzopyran
1-benzopyran
2-benzopyran
Benzoic acid
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous ester
Lactone
Monocarboxylic acid or derivatives
Polyol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029274)

Cellular substructure

Membrane (HMDB: HMDB0029274)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029274)

Source

Exogenous

Food

Food (HMDB: HMDB0029274)

Endogenous

Plant

Plant (HMDB: HMDB0029274)

Not Available

Nutrient (HMDB: HMDB0029274)

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	0.15 g/L	ALOGPS
logP	2.56	ALOGPS
logP	2.87	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	108.07 m³·mol⁻¹	ChemAxon
Polarizability	40.97 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	207.869	31661259
DarkChem	[M-H]-	202.714	31661259
DeepCCS	[M+H]+	205.373	30932474
DeepCCS	[M-H]-	202.978	30932474
DeepCCS	[M-2H]-	235.862	30932474
DeepCCS	[M+Na]+	211.286	30932474
AllCCS	[M+H]+	199.1	32859911
AllCCS	[M+H-H2O]+	196.8	32859911
AllCCS	[M+NH4]+	201.2	32859911
AllCCS	[M+Na]+	201.8	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	194.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Sanguisorbic acid dilactone	OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1	5975.2	Standard polar	33892256
Sanguisorbic acid dilactone	OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1	3772.8	Standard non polar	33892256
Sanguisorbic acid dilactone	OC(=O)C1=CC(OC2=C3C(=O)OC4=C(O)C(O)=CC5=C4C3=C(OC5=O)C(O)=C2O)=C(O)C(O)=C1	4557.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Sanguisorbic acid dilactone,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4514.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(OC5=CC(C(=O)O)=CC(O)=C5O)C(O)=C3O)C(=O)OC1=C24	4513.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #3	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O)C(=C13)OC2=O	4542.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	4519.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	4480.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4519.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4566.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4384.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	4425.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	4406.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #12	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	4390.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #13	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	4361.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4434.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #15	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	4416.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #16	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	4328.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4410.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4356.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4375.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4338.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #20	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4324.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4410.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4311.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4330.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4361.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4341.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #7	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O)C(=C13)OC2=O	4360.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(OC5=CC(C(=O)O)=CC(O)=C5O)C(O)=C3O[Si](C)(C)C)C(=O)OC1=C24	4361.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	4336.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4237.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4201.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4235.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4231.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4239.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4236.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4231.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	4244.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	4238.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4310.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O)=C(O)C(=C13)OC2=O	4295.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4235.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #20	C[Si](C)(C)OC1=C(O[Si](C)(C)C)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O[Si](C)(C)C)C(O)=CC(=C13)C(=O)O2	4204.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	4342.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	4320.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	4320.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	4301.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4327.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #26	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	4226.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4338.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #28	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	4318.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4317.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4300.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #30	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	4303.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4335.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4242.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4212.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4288.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4275.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4297.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4250.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4220.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4217.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4282.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4283.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4142.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4228.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4143.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4256.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4246.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4247.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4241.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4225.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4149.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4141.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4164.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4268.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4157.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	4181.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4238.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C(=C13)OC2=O	4226.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4240.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #25	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C(=C13)OC2=O	4227.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4262.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	4218.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C(O)=C3)OC(=O)C1=C24	4206.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4257.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4257.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4253.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4217.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #32	C[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	4207.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4264.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4260.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4224.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4180.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4273.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4266.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4165.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4230.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4236.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4177.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4176.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4175.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4170.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4185.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4174.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1	4121.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O	4167.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #17	C[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(=C13)OC2=O	4167.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4196.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4207.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4174.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4180.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C	4180.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4147.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4189.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4199.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4186.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C)=C1	4187.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4188.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4183.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4811.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(OC5=CC(C(=O)O)=CC(O)=C5O)C(O)=C3O)C(=O)OC1=C24	4757.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O)C(=C13)OC2=O	4804.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C(OC2=CC(C(=O)O)=CC(O)=C2O)=C2C(=O)OC3=C4C(=CC(O)=C3O)C(=O)OC1=C24	4771.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	4724.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4769.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4819.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4873.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	4888.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(=O)C1=C24	4862.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	4859.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	4841.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1O	4917.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(=C13)OC2=O	4880.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O)C(O)=CC(=C13)C(=O)O2	4802.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4860.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4836.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4845.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4826.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4819.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	4856.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4815.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4828.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1	4879.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4841.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O)C(=C13)OC2=O	4824.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C4C(=C(OC5=CC(C(=O)O)=CC(O)=C5O)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC1=C24	4842.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	4822.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4925.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4851.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1	4974.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4951.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1	4992.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	4970.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1	4902.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	4900.8	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	4885.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1O	4939.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C(C)(C)C)C(O)=C(O)C(=C13)OC2=O	4927.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	4945.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C2=C3C(=C1OC1=CC(C(=O)O)=CC(O)=C1O)C(=O)OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=CC(=C13)C(=O)O2	4856.2	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	5031.6	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O)C(O[Si](C)(C)C(C)(C)C)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(=O)C1=C24	5018.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O	5005.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O)=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)OC(=O)C1=C24	4983.7	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	4957.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O)C(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	4873.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1O	5039.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C(C)(C)C)C(O)=C(O[Si](C)(C)C(C)(C)C)C(=C13)OC2=O	5025.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1O	5015.1	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5049.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C3C(=C1O)OC(=O)C1=C(OC4=CC(C(=O)O)=CC(O)=C4O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C(O)C(=C13)OC2=O	4994.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	4969.4	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O	4863.3	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O)C=C1OC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2OC(=O)C3=C4C(=C(O)C(O)=C3)OC(=O)C1=C24	4845.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	4920.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1O[Si](C)(C)C(C)(C)C	4910.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	5036.9	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4905.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O[Si](C)(C)C(C)(C)C)C(O)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4904.0	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O)C(O[Si](C)(C)C(C)(C)C)=C3OC(=O)C4=C5C(=C(O)C(O)=C4)OC(=O)C2=C35)=C1	4925.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)OC(=O)C2=C35)=C1	5024.5	Semi standard non polar	33892256
Sanguisorbic acid dilactone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(OC2=C(O)C(O)=C3OC(=O)C4=C5C(=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)OC(=O)C2=C35)=C1	5013.4	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 - Sanguisorbic acid dilactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f96-0001900000-30f35ff87b3ab59b0dcb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (3 TMS) - 70eV, Positive	splash10-00di-2000049000-22e6acf9266b9fc91a08	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_4_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_4_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_4_18) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_5_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TMS_5_15) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TBDMS_3_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TBDMS_3_11) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TBDMS_3_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (TBDMS_3_26) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Sanguisorbic acid dilactone GC-MS ("Sanguisorbic acid dilactone,3TMS,#10" 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 - Sanguisorbic acid dilactone 10V, Positive-QTOF	splash10-00di-0000900000-5684b40d6a63f93265ef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 20V, Positive-QTOF	splash10-0umi-0101900000-efba53849560a720a54c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 40V, Positive-QTOF	splash10-0zfs-1957200000-8039ee0bfd80ee9ba578	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 10V, Negative-QTOF	splash10-014i-0001900000-2a81ee19e7844b62df57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 20V, Negative-QTOF	splash10-016r-0312900000-136c7e8eea2f61266a4f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 40V, Negative-QTOF	splash10-00di-0891000000-c9a6f03c6472a9014153	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 10V, Positive-QTOF	splash10-0fk9-0100900000-b537e9971b259dfd21eb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 20V, Positive-QTOF	splash10-0fk9-0100900000-0a9aaadcbc2b7180377f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 40V, Positive-QTOF	splash10-0f96-2509800000-6a3dbbc84ebbb60aea0d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 10V, Negative-QTOF	splash10-00kb-0070900000-9a8f8eaee9989ee069df	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 20V, Negative-QTOF	splash10-00vi-0904800000-415121812e857c4d0f9d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Sanguisorbic acid dilactone 40V, Negative-QTOF	splash10-00ke-1119400000-a18d65a9dd1b4174a957	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

443

FooDB ID

FDB000232

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15934028

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)

Not Available

General References

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

Showing metabocard for Sanguisorbic acid dilactone (HMDB0029274)

MOL for HMDB0029274 (Sanguisorbic acid dilactone)

3D MOL for HMDB0029274 (Sanguisorbic acid dilactone)

3D SDF for HMDB0029274 (Sanguisorbic acid dilactone)

3D-SDF for HMDB0029274 (Sanguisorbic acid dilactone)

PDB for HMDB0029274 (Sanguisorbic acid dilactone)

3D PDB for HMDB0029274 (Sanguisorbic acid dilactone)

SMILES for HMDB0029274 (Sanguisorbic acid dilactone)

INCHI for HMDB0029274 (Sanguisorbic acid dilactone)

Structure for HMDB0029274 (Sanguisorbic acid dilactone)

3D Structure for HMDB0029274 (Sanguisorbic acid dilactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra