Hmdb loader

Showing metabocard for Citroside A (HMDB0030370)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:24 UTC
Update Date2022-03-07 02:52:31 UTC
HMDB IDHMDB0030370
Secondary Accession Numbers
  • HMDB30370
Metabolite Identification
Common NameCitroside A
DescriptionCitroside A belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review a small amount of articles have been published on Citroside A.
Structure
Data?1563861975
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030370 (Citroside A)


  Mrv0541 02241209382D          

 27 28  0  0  0  0            999 V2000
   -1.3545   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030370 (Citroside A)

HMDB0030370
     RDKit          3D
Citroside A
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.0702    3.8017    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    3.3147   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    3.7686    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.3575   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    1.1473   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.0267   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.8774    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.4008   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.0848    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -2.2369   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.6011   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -2.6788   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -1.7882    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.2917    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    0.3197    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.1498   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.0487   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -0.8652   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.2633   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -1.2422   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.0766   -2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.5070    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.6474    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.9601    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    1.7351   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.2655   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    2.2421    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    4.6960   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    2.9538   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    4.0820    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.4409   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.8723   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.7045   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.6297   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -1.7779    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.1192    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -1.5685    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.2433   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.9762   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -3.6615    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.7574   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161   -2.0864    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -2.0414    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.4131    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.0389    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.0707    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.5386    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -2.3489   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -0.2255   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -1.6029   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.6255   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.9709    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -0.0419    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.2823    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.6827   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.5949   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    2.9222    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END
Download

3D SDF for HMDB0030370 (Citroside A)


  Mrv0541 02241209382D          

 27 28  0  0  0  0            999 V2000
   -1.3545   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    0.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0743    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273   -0.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744   -3.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030370

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3

> <INCHI_KEY>
XTODSGVDHGMKSN-UHFFFAOYSA-N

> <FORMULA>
C19H30O8

> <MOLECULAR_WEIGHT>
386.4367

> <EXACT_MASS>
386.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.84114590888751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.9940451896666669

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195132153318415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20907546382741

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7434327435434636

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
96.29709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030370 (Citroside A)

HMDB0030370
     RDKit          3D
Citroside A
 57 58  0  0  0  0  0  0  0  0999 V2000
   -4.0702    3.8017    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    3.3147   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827    3.7686    0.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    2.3575   -1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    1.1473   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.0267   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -0.8774    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2097   -0.4008   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165   -1.0848    1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516   -2.2369   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -2.6011   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -2.6788   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4242   -1.7882    0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -0.2917    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    0.3197    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4322    0.1498   -0.4188 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -0.0487   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -0.8652   -1.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.2633   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5421   -1.2422   -1.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219   -2.0766   -2.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.5070    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5900   -0.6474    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.9601    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229    1.7351   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    1.2655   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    2.2421    0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745    4.6960   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    2.9538   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2117    4.0820    1.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.4409   -2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2429   -0.8723   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    0.7045   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059   -0.6297   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -1.7779    2.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -0.1192    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133   -1.5685    1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649   -2.2433   -1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3691   -2.9762   -0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -3.6615    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943   -1.7574   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161   -2.0864    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -2.0414    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    1.4131    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2591   -0.0389    2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135   -0.0707    2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.5386    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353   -2.3489   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6521   -0.2255   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -1.6029   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142   -1.6255   -3.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.9709    1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0215   -0.0419    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125    1.2823    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.6827   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.5949   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    2.9222    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 14  6  1  0
 26 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
M  END
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PDB for HMDB0030370 (Citroside A)

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      -2.528  -0.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.863   0.388   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.198  -0.382   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.863   1.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.528   2.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.519   3.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   3.878   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.321   0.654   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.139   5.778   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.473   5.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.806   5.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   3.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.139   2.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.196   1.928   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.196   0.388   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.668  -1.060   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.538  -0.485   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.067  -0.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.665  -2.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.739  -3.319   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.214  -3.134   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.611  -1.714   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.287  -4.363   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.886  -5.778   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.345  -4.738   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.198  -2.277   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.994   0.557   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8   15   17                                                       
CONECT    9   10                                                            
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14    5   13   15                                                  
CONECT   15    1    8   14   16                                             
CONECT   16   15                                                            
CONECT   17    8   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   17   21                                                       
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20                                                            
CONECT   26   19                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END
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3D PDB for HMDB0030370 (Citroside A)

COMPND    HMDB0030370
HETATM    1  C1  UNL     1      -4.070   3.802   0.095  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.671   3.315  -0.054  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.783   3.769   0.726  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.283   2.358  -1.039  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.078   1.147  -0.579  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.892  -0.027  -0.038  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.071  -0.877   0.007  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.210  -0.401  -0.840  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.617  -1.085   1.407  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.652  -2.237  -0.500  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.248  -2.601  -0.287  1.00  0.00           C  
HETATM   12  O2  UNL     1      -0.546  -2.679  -1.514  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.424  -1.788   0.639  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.549  -0.292   0.429  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.409   0.320   1.829  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.432   0.150  -0.419  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.721  -0.049  -0.043  1.00  0.00           C  
HETATM   18  O4  UNL     1       2.324  -0.865  -1.029  1.00  0.00           O  
HETATM   19  C15 UNL     1       3.584  -1.263  -0.690  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.542  -1.242  -1.886  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.122  -2.077  -2.895  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.215  -0.507   0.427  1.00  0.00           C  
HETATM   23  O6  UNL     1       5.590  -0.647   0.377  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.882   0.960   0.440  1.00  0.00           C  
HETATM   25  O7  UNL     1       4.823   1.735  -0.228  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.514   1.266  -0.101  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.917   2.242   0.677  1.00  0.00           O  
HETATM   28  H1  UNL     1      -4.275   4.696  -0.530  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.755   2.954  -0.170  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.212   4.082   1.154  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.130   2.441  -2.072  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.243  -0.872  -1.849  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.177   0.704  -0.940  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.206  -0.630  -0.364  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.988  -1.778   2.007  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.789  -0.119   1.934  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.613  -1.569   1.328  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.865  -2.243  -1.606  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.369  -2.976  -0.076  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.217  -3.662   0.104  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.494  -1.757  -1.872  1.00  0.00           H  
HETATM   42  H15 UNL     1      -0.616  -2.086   1.693  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.640  -2.041   0.446  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.466   1.413   1.808  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.259  -0.039   2.444  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.513  -0.071   2.326  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.913  -0.539   0.907  1.00  0.00           H  
HETATM   48  H21 UNL     1       3.535  -2.349  -0.389  1.00  0.00           H  
HETATM   49  H22 UNL     1       4.652  -0.225  -2.275  1.00  0.00           H  
HETATM   50  H23 UNL     1       5.532  -1.603  -1.531  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.414  -1.625  -3.430  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.880  -0.971   1.395  1.00  0.00           H  
HETATM   53  H26 UNL     1       6.021  -0.042   1.044  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.912   1.282   1.514  1.00  0.00           H  
HETATM   55  H28 UNL     1       4.571   2.683  -0.057  1.00  0.00           H  
HETATM   56  H29 UNL     1       2.496   1.595  -1.140  1.00  0.00           H  
HETATM   57  H30 UNL     1       1.430   2.922   0.162  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    4
CONECT    4    5    5   31
CONECT    5    6    6
CONECT    6    7   14
CONECT    7    8    9   10
CONECT    8   32   33   34
CONECT    9   35   36   37
CONECT   10   11   38   39
CONECT   11   12   13   40
CONECT   12   41
CONECT   13   14   42   43
CONECT   14   15   16
CONECT   15   44   45   46
CONECT   16   17
CONECT   17   18   26   47
CONECT   18   19
CONECT   19   20   22   48
CONECT   20   21   49   50
CONECT   21   51
CONECT   22   23   24   52
CONECT   23   53
CONECT   24   25   26   54
CONECT   25   55
CONECT   26   27   56
CONECT   27   57
END
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SMILES for HMDB0030370 (Citroside A)

CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0030370 (Citroside A)

InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Citroside aMeSH
Chemical FormulaC19H30O8
Average Molecular Weight386.4367
Monoisotopic Molecular Weight386.194067936
IUPAC Name4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one
Traditional Name4-(4-hydroxy-2,2,6-trimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexylidene)but-3-en-2-one
CAS Registry Number120330-44-1
SMILES
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3
InChI KeyXTODSGVDHGMKSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTerpene glycosides
Alternative Parents
Substituents
  • Terpene glycoside
  • Megastigmane sesquiterpenoid
  • Sesquiterpenoid
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Monosaccharide
  • Oxane
  • Acryloyl-group
  • Cyclic alcohol
  • Enone
  • Ketone
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Polyol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Primary alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility10140 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.53 g/LALOGPS
logP-0.16ALOGPS
logP-0.99ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.3 m³·mol⁻¹ChemAxon
Polarizability39.84 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+191.28831661259
DarkChem[M-H]-187.32931661259
DeepCCS[M+H]+192.18830932474
DeepCCS[M-H]-189.8330932474
DeepCCS[M-2H]-223.82130932474
DeepCCS[M+Na]+199.04930932474
AllCCS[M+H]+193.832859911
AllCCS[M+H-H2O]+191.332859911
AllCCS[M+NH4]+196.132859911
AllCCS[M+Na]+196.832859911
AllCCS[M-H]-191.932859911
AllCCS[M+Na-2H]-192.732859911
AllCCS[M+HCOO]-193.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Citroside ACC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O4097.2Standard polar33892256
Citroside ACC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O2837.7Standard non polar33892256
Citroside ACC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O2967.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Citroside A,1TMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O2963.6Semi standard non polar33892256
Citroside A,1TMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2993.0Semi standard non polar33892256
Citroside A,1TMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2976.8Semi standard non polar33892256
Citroside A,1TMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2966.1Semi standard non polar33892256
Citroside A,1TMS,isomer #5CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2988.3Semi standard non polar33892256
Citroside A,1TMS,isomer #6C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C3062.4Semi standard non polar33892256
Citroside A,2TMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2864.6Semi standard non polar33892256
Citroside A,2TMS,isomer #10CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2929.9Semi standard non polar33892256
Citroside A,2TMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2932.2Semi standard non polar33892256
Citroside A,2TMS,isomer #12C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2972.6Semi standard non polar33892256
Citroside A,2TMS,isomer #13CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2931.7Semi standard non polar33892256
Citroside A,2TMS,isomer #14C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2953.4Semi standard non polar33892256
Citroside A,2TMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2980.7Semi standard non polar33892256
Citroside A,2TMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2870.8Semi standard non polar33892256
Citroside A,2TMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2857.6Semi standard non polar33892256
Citroside A,2TMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2877.5Semi standard non polar33892256
Citroside A,2TMS,isomer #5C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C2923.5Semi standard non polar33892256
Citroside A,2TMS,isomer #6CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2920.2Semi standard non polar33892256
Citroside A,2TMS,isomer #7CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2919.3Semi standard non polar33892256
Citroside A,2TMS,isomer #8CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2931.4Semi standard non polar33892256
Citroside A,2TMS,isomer #9C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C2984.7Semi standard non polar33892256
Citroside A,3TMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2794.9Semi standard non polar33892256
Citroside A,3TMS,isomer #10C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2849.8Semi standard non polar33892256
Citroside A,3TMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2883.4Semi standard non polar33892256
Citroside A,3TMS,isomer #12CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2873.6Semi standard non polar33892256
Citroside A,3TMS,isomer #13C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2902.9Semi standard non polar33892256
Citroside A,3TMS,isomer #14CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2872.0Semi standard non polar33892256
Citroside A,3TMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2890.6Semi standard non polar33892256
Citroside A,3TMS,isomer #16C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2914.2Semi standard non polar33892256
Citroside A,3TMS,isomer #17CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2893.1Semi standard non polar33892256
Citroside A,3TMS,isomer #18C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2901.0Semi standard non polar33892256
Citroside A,3TMS,isomer #19C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2915.5Semi standard non polar33892256
Citroside A,3TMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2802.5Semi standard non polar33892256
Citroside A,3TMS,isomer #20C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2904.1Semi standard non polar33892256
Citroside A,3TMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2807.0Semi standard non polar33892256
Citroside A,3TMS,isomer #4C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C2836.4Semi standard non polar33892256
Citroside A,3TMS,isomer #5CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2811.0Semi standard non polar33892256
Citroside A,3TMS,isomer #6CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2832.4Semi standard non polar33892256
Citroside A,3TMS,isomer #7C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2833.1Semi standard non polar33892256
Citroside A,3TMS,isomer #8CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2808.1Semi standard non polar33892256
Citroside A,3TMS,isomer #9C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2810.5Semi standard non polar33892256
Citroside A,4TMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2782.9Semi standard non polar33892256
Citroside A,4TMS,isomer #10C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2784.1Semi standard non polar33892256
Citroside A,4TMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2860.5Semi standard non polar33892256
Citroside A,4TMS,isomer #12C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2857.5Semi standard non polar33892256
Citroside A,4TMS,isomer #13C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2859.2Semi standard non polar33892256
Citroside A,4TMS,isomer #14C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2843.4Semi standard non polar33892256
Citroside A,4TMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2863.9Semi standard non polar33892256
Citroside A,4TMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2787.3Semi standard non polar33892256
Citroside A,4TMS,isomer #3C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)O[Si](C)(C)C2781.9Semi standard non polar33892256
Citroside A,4TMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2773.5Semi standard non polar33892256
Citroside A,4TMS,isomer #5C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2786.4Semi standard non polar33892256
Citroside A,4TMS,isomer #6C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2788.3Semi standard non polar33892256
Citroside A,4TMS,isomer #7CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2779.0Semi standard non polar33892256
Citroside A,4TMS,isomer #8C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2786.3Semi standard non polar33892256
Citroside A,4TMS,isomer #9C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2812.2Semi standard non polar33892256
Citroside A,5TMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2766.2Semi standard non polar33892256
Citroside A,5TMS,isomer #2C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)O[Si](C)(C)C2769.2Semi standard non polar33892256
Citroside A,5TMS,isomer #3C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)O[Si](C)(C)C2773.3Semi standard non polar33892256
Citroside A,5TMS,isomer #4C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2766.0Semi standard non polar33892256
Citroside A,5TMS,isomer #5C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2776.7Semi standard non polar33892256
Citroside A,5TMS,isomer #6C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2847.8Semi standard non polar33892256
Citroside A,6TMS,isomer #1C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2799.6Semi standard non polar33892256
Citroside A,6TMS,isomer #1C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)O[Si](C)(C)C2984.4Standard non polar33892256
Citroside A,1TBDMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O3194.7Semi standard non polar33892256
Citroside A,1TBDMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3201.6Semi standard non polar33892256
Citroside A,1TBDMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3208.7Semi standard non polar33892256
Citroside A,1TBDMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3194.1Semi standard non polar33892256
Citroside A,1TBDMS,isomer #5CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3220.6Semi standard non polar33892256
Citroside A,1TBDMS,isomer #6C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3267.0Semi standard non polar33892256
Citroside A,2TBDMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O3304.0Semi standard non polar33892256
Citroside A,2TBDMS,isomer #10CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3374.7Semi standard non polar33892256
Citroside A,2TBDMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3381.3Semi standard non polar33892256
Citroside A,2TBDMS,isomer #12C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3408.9Semi standard non polar33892256
Citroside A,2TBDMS,isomer #13CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3378.2Semi standard non polar33892256
Citroside A,2TBDMS,isomer #14C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3391.2Semi standard non polar33892256
Citroside A,2TBDMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3421.0Semi standard non polar33892256
Citroside A,2TBDMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3315.8Semi standard non polar33892256
Citroside A,2TBDMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3310.7Semi standard non polar33892256
Citroside A,2TBDMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3329.8Semi standard non polar33892256
Citroside A,2TBDMS,isomer #5C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3360.4Semi standard non polar33892256
Citroside A,2TBDMS,isomer #6CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3358.9Semi standard non polar33892256
Citroside A,2TBDMS,isomer #7CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3365.1Semi standard non polar33892256
Citroside A,2TBDMS,isomer #8CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3371.6Semi standard non polar33892256
Citroside A,2TBDMS,isomer #9C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3407.5Semi standard non polar33892256
Citroside A,3TBDMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O3466.9Semi standard non polar33892256
Citroside A,3TBDMS,isomer #10C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3502.6Semi standard non polar33892256
Citroside A,3TBDMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3563.8Semi standard non polar33892256
Citroside A,3TBDMS,isomer #12CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3540.6Semi standard non polar33892256
Citroside A,3TBDMS,isomer #13C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3529.6Semi standard non polar33892256
Citroside A,3TBDMS,isomer #14CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3555.0Semi standard non polar33892256
Citroside A,3TBDMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3539.2Semi standard non polar33892256
Citroside A,3TBDMS,isomer #16C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3544.2Semi standard non polar33892256
Citroside A,3TBDMS,isomer #17CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3548.8Semi standard non polar33892256
Citroside A,3TBDMS,isomer #18C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3544.8Semi standard non polar33892256
Citroside A,3TBDMS,isomer #19C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3554.3Semi standard non polar33892256
Citroside A,3TBDMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O3492.9Semi standard non polar33892256
Citroside A,3TBDMS,isomer #20C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3545.7Semi standard non polar33892256
Citroside A,3TBDMS,isomer #3CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C3469.3Semi standard non polar33892256
Citroside A,3TBDMS,isomer #4C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)O[Si](C)(C)C(C)(C)C3482.4Semi standard non polar33892256
Citroside A,3TBDMS,isomer #5CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3480.3Semi standard non polar33892256
Citroside A,3TBDMS,isomer #6CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3488.8Semi standard non polar33892256
Citroside A,3TBDMS,isomer #7C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3487.3Semi standard non polar33892256
Citroside A,3TBDMS,isomer #8CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3478.1Semi standard non polar33892256
Citroside A,3TBDMS,isomer #9C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3490.5Semi standard non polar33892256
Citroside A,4TBDMS,isomer #1CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O3649.2Semi standard non polar33892256
Citroside A,4TBDMS,isomer #10C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3644.6Semi standard non polar33892256
Citroside A,4TBDMS,isomer #11CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3708.3Semi standard non polar33892256
Citroside A,4TBDMS,isomer #12C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3695.2Semi standard non polar33892256
Citroside A,4TBDMS,isomer #13C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3676.4Semi standard non polar33892256
Citroside A,4TBDMS,isomer #14C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3685.5Semi standard non polar33892256
Citroside A,4TBDMS,isomer #15C=C(C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3696.1Semi standard non polar33892256
Citroside A,4TBDMS,isomer #2CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C3634.1Semi standard non polar33892256
Citroside A,4TBDMS,isomer #3C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)O[Si](C)(C)C(C)(C)C3609.1Semi standard non polar33892256
Citroside A,4TBDMS,isomer #4CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3645.9Semi standard non polar33892256
Citroside A,4TBDMS,isomer #5C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3642.0Semi standard non polar33892256
Citroside A,4TBDMS,isomer #6C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3616.8Semi standard non polar33892256
Citroside A,4TBDMS,isomer #7CC(=O)C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C3642.7Semi standard non polar33892256
Citroside A,4TBDMS,isomer #8C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)O[Si](C)(C)C(C)(C)C3635.9Semi standard non polar33892256
Citroside A,4TBDMS,isomer #9C=C(C=C=C1C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3646.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Citroside A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0aor-8439000000-8cd999baafb952e54b582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citroside A GC-MS (4 TMS) - 70eV, Positivesplash10-0bt9-3152019000-d46dc1eb0815dcf2bf772017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Citroside A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 10V, Positive-QTOFsplash10-0699-0269000000-c654644cc08c89c0657f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 20V, Positive-QTOFsplash10-0a4i-0493000000-9d0d5746a5b37fcc018a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 40V, Positive-QTOFsplash10-0a4i-5590000000-12660609a69efa42bbf62016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 10V, Negative-QTOFsplash10-05tr-1269000000-0f91921481751b54d6c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 20V, Negative-QTOFsplash10-05fr-1392000000-bb4a796081bd661feb5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 40V, Negative-QTOFsplash10-0ab9-4490000000-4ce349c8adc3be5aedc92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 10V, Negative-QTOFsplash10-000i-0009000000-59cef677e2bb6663179b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 20V, Negative-QTOFsplash10-014i-3239000000-434225481677921c88e72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 40V, Negative-QTOFsplash10-0a4i-9831000000-6f9685ad40c9a6c6c1112021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 10V, Positive-QTOFsplash10-052r-0933000000-aa8f2a5f79a378346f042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 20V, Positive-QTOFsplash10-000l-2911000000-7c74b801c19cd9f9f5ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Citroside A 40V, Positive-QTOFsplash10-000f-7930000000-cbbeaa54432a8a9e5ac32021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002216
KNApSAcK IDC00029980
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14312560
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1819341
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.