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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:52 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030758

Secondary Accession Numbers

HMDB30758

Metabolite Identification

Common Name

Pteroside A

Description

Pteroside A belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on Pteroside A.

Structure

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


  Mrv0541 05061305292D          

 29 31  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0030758
     RDKit          3D
Pteroside A
 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.1029   -0.2926    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.4450    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4083    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3333    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.6651    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.5243   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -2.5903   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4349    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -2.3387    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9600   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9717   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.6205    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.9377    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.3066   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.4736   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    0.1385   -2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.1596   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    1.8878   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.5450   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.2270   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.8526    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.1709    1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -0.5479   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.4490   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    0.9066   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.1426   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.6912   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    3.0520   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.1148    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.7643    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.9459    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6648    3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.1809    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.4221   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.6035   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -3.5820   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.6421    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -3.3251    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.9234   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.9360   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.1509    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.7782   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.0602   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.5454   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.4126   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    1.5026   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.9400   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.6502   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.9177   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.1342    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.3618    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    0.7555   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    2.2270   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.5761   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3115   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.5556   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    3.4894   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.1626    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.5655    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
  8  2  1  0
 21 12  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END


  Mrv0541 05061305292D          

 29 31  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
 27 19  2  0  0  0  0
 28  5  1  0  0  0  0
 28 20  1  0  0  0  0
 29 14  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030758

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3

> <INCHI_KEY>
UTBLUTBCAVVCIO-UHFFFAOYSA-N

> <FORMULA>
C21H30O8

> <MOLECULAR_WEIGHT>
410.4581

> <EXACT_MASS>
410.194067936

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8439014313494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.4321039976666665

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193242281716692

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21016470104771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.824551969924058

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
104.64249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030758
     RDKit          3D
Pteroside A
 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.1029   -0.2926    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.4450    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4083    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3333    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.6651    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.5243   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -2.5903   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4349    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -2.3387    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9600   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9717   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.6205    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.9377    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.3066   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.4736   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    0.1385   -2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.1596   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    1.8878   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.5450   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.2270   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.8526    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.1709    1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -0.5479   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.4490   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    0.9066   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.1426   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.6912   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    3.0520   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.1148    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.7643    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.9459    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6648    3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.1809    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.4221   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.6035   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -3.5820   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.6421    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -3.3251    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.9234   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.9360   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.1509    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.7782   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.0602   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.5454   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.4126   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    1.5026   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.9400   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.6502   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.9177   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.1342    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.3618    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    0.7555   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    2.2270   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.5761   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3115   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.5556   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    3.4894   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.1626    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.5655    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
  8  2  1  0
 21 12  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.317   3.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.532  -0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.317   1.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.532   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.866   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.866   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.532   4.383   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.199   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.866  -1.007   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.782   2.288   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.200   1.303   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      13.200   4.383   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.532   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.865   4.383   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.199   2.073   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   21                                                            
CONECT    4    5   13                                                       
CONECT    5    4   28                                                       
CONECT    6   10   12                                                       
CONECT    7   12   21                                                       
CONECT    8   14   22                                                       
CONECT    9   21   23                                                       
CONECT   10    1    6   13                                                  
CONECT   11    2   13   15                                                  
CONECT   12    6    7   15                                                  
CONECT   13    4   10   11                                                  
CONECT   14    8   16   29                                                  
CONECT   15   11   12   19                                                  
CONECT   16   14   17   24                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   20   26                                                  
CONECT   19   15   21   27                                                  
CONECT   20   18   28   29                                                  
CONECT   21    3    7    9   19                                             
CONECT   22    8                                                            
CONECT   23    9                                                            
CONECT   24   16                                                            
CONECT   25   17                                                            
CONECT   26   18                                                            
CONECT   27   19                                                            
CONECT   28    5   20                                                       
CONECT   29   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0030758
HETATM    1  C1  UNL     1      -0.103  -0.293   2.861  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.166  -0.445   1.797  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.257   0.408   1.846  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.326   0.333   0.990  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.296  -0.665   0.023  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.209  -1.524  -0.036  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.226  -2.590  -1.068  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.121  -1.435   0.844  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.031  -2.339   0.685  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.153  -1.960  -0.155  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.986  -0.972  -0.105  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.877  -0.620   0.810  1.00  0.00           C  
HETATM   13  O2  UNL     1       4.215  -0.938   0.365  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.524  -0.307  -0.806  1.00  0.00           C  
HETATM   15  C13 UNL     1       6.017  -0.474  -1.014  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.442   0.138  -2.191  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.229   1.160  -0.846  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.236   1.888  -0.174  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.923   1.545  -0.252  1.00  0.00           C  
HETATM   20  O5  UNL     1       1.821   1.227  -1.009  1.00  0.00           O  
HETATM   21  C16 UNL     1       2.823   0.853   1.101  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.993   1.171   1.813  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.538  -0.548  -0.758  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.115  -1.449  -1.365  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.905   0.907  -0.626  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.348   1.143  -0.901  1.00  0.00           C  
HETATM   27  C20 UNL     1      -3.964   1.691  -1.479  1.00  0.00           C  
HETATM   28  O8  UNL     1      -4.222   3.052  -1.426  1.00  0.00           O  
HETATM   29  C21 UNL     1      -4.584   1.115   0.840  1.00  0.00           C  
HETATM   30  H1  UNL     1       0.087   0.764   3.056  1.00  0.00           H  
HETATM   31  H2  UNL     1       0.743  -0.946   2.702  1.00  0.00           H  
HETATM   32  H3  UNL     1      -0.565  -0.665   3.834  1.00  0.00           H  
HETATM   33  H4  UNL     1      -2.251   1.181   2.617  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.461  -2.422  -1.845  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.194  -2.604  -1.616  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.133  -3.582  -0.576  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.297  -2.642   1.733  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.368  -3.325   0.266  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.823  -2.923  -0.329  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.710  -1.936  -1.240  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.892  -1.151   1.779  1.00  0.00           H  
HETATM   42  H13 UNL     1       4.011  -0.778  -1.685  1.00  0.00           H  
HETATM   43  H14 UNL     1       6.535  -0.060  -0.125  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.312  -1.545  -1.084  1.00  0.00           H  
HETATM   45  H16 UNL     1       7.367   0.413  -2.055  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.258   1.503  -1.903  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.066   1.940  -0.735  1.00  0.00           H  
HETATM   48  H19 UNL     1       2.957   2.650  -0.025  1.00  0.00           H  
HETATM   49  H20 UNL     1       1.600   1.918  -1.689  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.942   1.134   1.649  1.00  0.00           H  
HETATM   51  H22 UNL     1       4.367   0.362   2.235  1.00  0.00           H  
HETATM   52  H23 UNL     1      -6.931   0.755  -0.037  1.00  0.00           H  
HETATM   53  H24 UNL     1      -6.513   2.227  -0.998  1.00  0.00           H  
HETATM   54  H25 UNL     1      -6.666   0.576  -1.801  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.905   1.312  -2.519  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.935   1.556  -1.044  1.00  0.00           H  
HETATM   57  H28 UNL     1      -4.085   3.489  -2.325  1.00  0.00           H  
HETATM   58  H29 UNL     1      -4.478   2.163   1.123  1.00  0.00           H  
HETATM   59  H30 UNL     1      -5.372   0.565   1.411  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3    3    8
CONECT    3    4   33
CONECT    4    5    5   29
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   34   35   36
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12
CONECT   12   13   21   41
CONECT   13   14
CONECT   14   15   17   42
CONECT   15   16   43   44
CONECT   16   45
CONECT   17   18   19   46
CONECT   18   47
CONECT   19   20   21   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   51
CONECT   23   24   24   25
CONECT   25   26   27   29
CONECT   26   52   53   54
CONECT   27   28   55   56
CONECT   28   57
CONECT   29   58   59
END

HMDB0030758
     RDKit          3D
Pteroside A
 59 61  0  0  0  0  0  0  0  0999 V2000
   -0.1029   -0.2926    2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663   -0.4450    1.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.4083    1.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    0.3333    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -0.6651    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.5243   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -2.5903   -1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208   -1.4349    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -2.3387    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -1.9600   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.9717   -0.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.6205    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.9377    0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -0.3066   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -0.4736   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    0.1385   -2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2286    1.1596   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    1.8878   -0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    1.5450   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    1.2270   -1.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    0.8526    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.1709    1.8128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5380   -0.5479   -0.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148   -1.4490   -1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047    0.9066   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.1426   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9640    1.6912   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    3.0520   -1.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837    1.1148    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    0.7643    3.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.9459    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.6648    3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.1809    2.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4609   -2.4221   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938   -2.6035   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -3.5820   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -2.6421    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -3.3251    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -2.9234   -0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -1.9360   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.1509    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107   -0.7782   -1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352   -0.0602   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.5454   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    0.4126   -2.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    1.5026   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    1.9400   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    2.6502   -0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.9177   -1.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9421    1.1342    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.3618    2.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9311    0.7555   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5127    2.2270   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6658    0.5761   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    1.3115   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    1.5556   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854    3.4894   -2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.1626    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.5655    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 25 29  1  0
  8  2  1  0
 21 12  1  0
 29  4  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₈

Average Molecular Weight

410.4581

Monoisotopic Molecular Weight

410.194067936

IUPAC Name

2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

Traditional Name

2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one

CAS Registry Number

35910-15-7

SMILES

CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C21H30O8/c1-10-6-12-7-21(3,9-23)19(27)15(12)11(2)13(10)4-5-28-20-18(26)17(25)16(24)14(8-22)29-20/h6,14,16-18,20,22-26H,4-5,7-9H2,1-3H3

InChI Key

UTBLUTBCAVVCIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Indanone
O-glycosyl compound
Indane
Aryl ketone
Aryl alkyl ketone
Benzenoid
Oxane
Monosaccharide
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030758)
Cytoplasm (HMDB: HMDB0030758)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030758)

Source

Endogenous

Endogenous (HMDB: HMDB0030758)

Plant

Plant (HMDB: HMDB0030758)

Exogenous

Food

Food (HMDB: HMDB0030758)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	116 - 118 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1429 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.23 g/L	ALOGPS
logP	-0.09	ALOGPS
logP	0.43	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.64 m³·mol⁻¹	ChemAxon
Polarizability	43.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	193.441	31661259
DarkChem	[M-H]-	192.448	31661259
DeepCCS	[M+H]+	193.603	30932474
DeepCCS	[M-H]-	191.245	30932474
DeepCCS	[M-2H]-	225.006	30932474
DeepCCS	[M+Na]+	200.234	30932474
AllCCS	[M+H]+	198.6	32859911
AllCCS	[M+H-H2O]+	196.2	32859911
AllCCS	[M+NH4]+	200.7	32859911
AllCCS	[M+Na]+	201.3	32859911
AllCCS	[M-H]-	195.5	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	197.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroside A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3209.8	Standard polar	33892256
Pteroside A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3271.0	Standard non polar	33892256
Pteroside A	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3581.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pteroside A,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3293.9	Semi standard non polar	33892256
Pteroside A,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3322.0	Semi standard non polar	33892256
Pteroside A,1TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3304.0	Semi standard non polar	33892256
Pteroside A,1TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3281.9	Semi standard non polar	33892256
Pteroside A,1TMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3292.2	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3219.6	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #10	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3233.1	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3218.4	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3181.5	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3200.4	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3258.9	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #6	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3225.6	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #7	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3249.0	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #8	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3214.3	Semi standard non polar	33892256
Pteroside A,2TMS,isomer #9	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3218.4	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3169.7	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #10	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3187.3	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3127.4	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3162.4	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3115.2	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3132.5	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #6	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3129.8	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #7	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3194.9	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #8	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3226.5	Semi standard non polar	33892256
Pteroside A,3TMS,isomer #9	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3206.4	Semi standard non polar	33892256
Pteroside A,4TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3128.6	Semi standard non polar	33892256
Pteroside A,4TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3160.2	Semi standard non polar	33892256
Pteroside A,4TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3132.4	Semi standard non polar	33892256
Pteroside A,4TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3097.7	Semi standard non polar	33892256
Pteroside A,4TMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3218.6	Semi standard non polar	33892256
Pteroside A,5TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Pteroside A,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3518.9	Semi standard non polar	33892256
Pteroside A,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3543.3	Semi standard non polar	33892256
Pteroside A,1TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3555.0	Semi standard non polar	33892256
Pteroside A,1TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3530.7	Semi standard non polar	33892256
Pteroside A,1TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3540.0	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3686.4	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #10	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3720.2	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3695.1	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3649.1	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3681.6	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3722.5	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3695.7	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #7	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3718.4	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #8	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3702.7	Semi standard non polar	33892256
Pteroside A,2TBDMS,isomer #9	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3709.6	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3852.9	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #10	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(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	3903.5	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3821.0	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3854.5	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3824.5	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3843.3	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3849.1	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #7	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(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	3899.3	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #8	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(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	3919.1	Semi standard non polar	33892256
Pteroside A,3TBDMS,isomer #9	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(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	3910.3	Semi standard non polar	33892256
Pteroside A,4TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(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	4034.4	Semi standard non polar	33892256
Pteroside A,4TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(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	4055.9	Semi standard non polar	33892256
Pteroside A,4TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(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	4040.1	Semi standard non polar	33892256
Pteroside A,4TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2)C(C)=C1CCOC1OC(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	4018.4	Semi standard non polar	33892256
Pteroside A,4TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)(CO)C2)C(C)=C1CCOC1OC(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)C	4117.8	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 - Pteroside A GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-6319000000-2eb40caaf8c9046d3caf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside A GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1252019000-a0784d9eec6cb216a697	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside A GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Pteroside A 10V, Positive-QTOF	splash10-01ox-0159400000-c4d05ddb1f3db0cab904	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 20V, Positive-QTOF	splash10-01q9-2393000000-4f747988ad43ed8abd5d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 40V, Positive-QTOF	splash10-01pn-8794000000-8587a00ba398b577f6fc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 10V, Negative-QTOF	splash10-0a4i-3466900000-1cb9854225b0a19b4e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 20V, Negative-QTOF	splash10-01t9-3933000000-0f72c8b84d4529b29c73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 40V, Negative-QTOF	splash10-0a4m-9330000000-6865779ec3f48ab05954	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 10V, Negative-QTOF	splash10-0a4i-0012900000-f572e138936b817c590d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 20V, Negative-QTOF	splash10-05mk-3191100000-3995fa572d70ff1c73d3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 40V, Negative-QTOF	splash10-0a4i-9661200000-b1e43816d904f187e38f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 10V, Positive-QTOF	splash10-03e9-0093700000-969676ec7b1a3c32e136	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 20V, Positive-QTOF	splash10-0ue9-0090000000-5b9fec6d90f9db47738d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside A 40V, Positive-QTOF	splash10-0fc0-1090000000-2a2b53422eb97203ae04	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002690

KNApSAcK ID

C00021494

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

12314744

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822511

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 Pteroside A (HMDB0030758)

MOL for HMDB0030758 (Pteroside A)

3D MOL for HMDB0030758 (Pteroside A)

3D SDF for HMDB0030758 (Pteroside A)

3D-SDF for HMDB0030758 (Pteroside A)

PDB for HMDB0030758 (Pteroside A)

3D PDB for HMDB0030758 (Pteroside A)

SMILES for HMDB0030758 (Pteroside A)

INCHI for HMDB0030758 (Pteroside A)

Structure for HMDB0030758 (Pteroside A)

3D Structure for HMDB0030758 (Pteroside A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra