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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:46:03 UTC

Update Date

2022-03-07 02:54:59 UTC

HMDB ID

HMDB0036608

Secondary Accession Numbers

HMDB36608

Metabolite Identification

Common Name

Pteroside P

Description

Pteroside P 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. Pteroside P has been detected, but not quantified in, green vegetables and root vegetables. This could make pteroside p a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pteroside P.

Structure

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

  Mrv0541 05061309142D          

 28 30  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0036608
     RDKit          3D
Pteroside P
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.8736    2.1968    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.8432    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.1917   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.1301    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.8564   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5232   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.0116    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.7831    1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.8524    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    1.7723   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    2.9676   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.5096    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -0.3252    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.3002   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.9261   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.3591    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2273    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.4307   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -2.6107   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -3.4722    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -1.6747   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.6136   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.6150    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.4782    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.6131    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589    0.8011    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    1.4145   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5958   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    2.5228   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    2.9808    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.3095    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.1258    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.1132    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.8617    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.0253   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.1532    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.2753    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.0549   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    1.3566   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    3.3820   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -1.0851    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.5865    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -2.3683   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.6536   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.7760   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.5835    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.2911   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.4971   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.7775    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -2.6418   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.7760    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    2.1940   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849    1.9888   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.6254   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.3135    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -1.0002   -1.0035 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23  2  1  0
 16  7  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 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
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END

  Mrv0541 05061309142D          

 28 30  0  0  0  0            999 V2000
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036608

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3

> <INCHI_KEY>
MTMPFCKKJBWSKK-UHFFFAOYSA-N

> <FORMULA>
C20H28O8

> <MOLECULAR_WEIGHT>
396.4315

> <EXACT_MASS>
396.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.90355940959166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.12391030433333444

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192523941937214

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210081112852624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8412332179523236

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
100.14149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036608
     RDKit          3D
Pteroside P
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.8736    2.1968    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.8432    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.1917   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.1301    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.8564   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5232   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.0116    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.7831    1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.8524    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    1.7723   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    2.9676   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.5096    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -0.3252    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.3002   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.9261   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.3591    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2273    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.4307   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -2.6107   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -3.4722    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -1.6747   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.6136   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.6150    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.4782    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.6131    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589    0.8011    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    1.4145   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5958   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    2.5228   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    2.9808    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.3095    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.1258    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.1132    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.8617    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.0253   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.1532    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.2753    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.0549   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    1.3566   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    3.3820   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -1.0851    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.5865    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -2.3683   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.6536   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.7760   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.5835    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.2911   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.4971   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.7775    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -2.6418   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.7760    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    2.1940   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849    1.9888   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.6254   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.3135    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -1.0002   -1.0035 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23  2  1  0
 16  7  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 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
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  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      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.593  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.260  -2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.260  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.926   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.592  -2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      16.927  -2.073   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.593   0.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.926   1.777   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.259   0.237   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.259  -2.843   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.926  -2.843   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4   13                                                       
CONECT    4    3   27                                                       
CONECT    5    9   11                                                       
CONECT    6   11   12                                                       
CONECT    7   12   21                                                       
CONECT    8   14   22                                                       
CONECT    9    1    5   16                                                  
CONECT   10    2   13   15                                                  
CONECT   11    5    6   15                                                  
CONECT   12    6    7   13                                                  
CONECT   13    3   10   12                                                  
CONECT   14    8   17   28                                                  
CONECT   15   10   11   16                                                  
CONECT   16    9   15   23                                                  
CONECT   17   14   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   27   28                                                  
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    4   20                                                       
CONECT   28   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0036608
HETATM    1  C1  UNL     1       1.874   2.197   0.374  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.384   0.843   0.170  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.502  -0.192  -0.026  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.046  -0.130   0.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.770   0.856  -0.548  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.130   0.523  -0.543  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.678   0.012   0.575  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.560   0.783   1.247  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.855   0.852   0.897  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.055   1.772  -0.317  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.420   2.968  -0.026  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.466  -0.510   0.586  1.00  0.00           C  
HETATM   13  O4  UNL     1      -6.751  -0.325   0.124  1.00  0.00           O  
HETATM   14  C10 UNL     1      -4.617  -1.300  -0.351  1.00  0.00           C  
HETATM   15  O5  UNL     1      -4.668  -0.926  -1.668  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.213  -1.359   0.216  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.096  -2.227   1.272  1.00  0.00           O  
HETATM   18  C12 UNL     1       2.081  -1.431  -0.226  1.00  0.00           C  
HETATM   19  C13 UNL     1       1.108  -2.611  -0.436  1.00  0.00           C  
HETATM   20  O7  UNL     1       1.300  -3.472   0.701  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.400  -1.675  -0.246  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.271  -0.614  -0.046  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.770   0.615   0.170  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.873   1.478   0.546  1.00  0.00           C  
HETATM   25  O8  UNL     1       4.846   2.613   1.061  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.159   0.801   0.217  1.00  0.00           C  
HETATM   27  C19 UNL     1       6.804   1.415  -0.987  1.00  0.00           C  
HETATM   28  C20 UNL     1       5.769  -0.596  -0.069  1.00  0.00           C  
HETATM   29  H1  UNL     1       1.357   2.523  -0.572  1.00  0.00           H  
HETATM   30  H2  UNL     1       2.685   2.981   0.471  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.240   2.309   1.277  1.00  0.00           H  
HETATM   32  H4  UNL     1      -0.011   0.126   1.316  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.430  -1.113   0.059  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.781   1.862   0.025  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.470   1.025  -1.576  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.856  -0.153   1.306  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.463   1.275   1.703  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.176   2.055  -0.333  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.808   1.357  -1.266  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.160   3.382  -0.920  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.491  -1.085   1.548  1.00  0.00           H  
HETATM   42  H14 UNL     1      -7.444  -0.587   0.798  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.995  -2.368  -0.322  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.533  -1.654  -2.319  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.607  -1.776  -0.622  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.159  -2.584   1.301  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.699  -3.291  -1.219  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.197  -2.497  -0.861  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.546  -2.777   1.441  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.804  -2.642  -0.447  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.864   0.776   1.093  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.541   2.194  -0.683  1.00  0.00           H  
HETATM   53  H25 UNL     1       5.985   1.989  -1.518  1.00  0.00           H  
HETATM   54  H26 UNL     1       7.234   0.625  -1.627  1.00  0.00           H  
HETATM   55  H27 UNL     1       6.132  -1.313   0.731  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.192  -1.000  -1.003  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3   23
CONECT    3    4   18
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7
CONECT    7    8   16   36
CONECT    8    9
CONECT    9   10   12   37
CONECT   10   11   38   39
CONECT   11   40
CONECT   12   13   14   41
CONECT   13   42
CONECT   14   15   16   43
CONECT   15   44
CONECT   16   17   45
CONECT   17   46
CONECT   18   19   21   21
CONECT   19   20   47   48
CONECT   20   49
CONECT   21   22   50
CONECT   22   23   23   28
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   28   51
CONECT   27   52   53   54
CONECT   28   55   56
END

HMDB0036608
     RDKit          3D
Pteroside P
 56 58  0  0  0  0  0  0  0  0999 V2000
    1.8736    2.1968    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845    0.8432    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5020   -0.1917   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460   -0.1301    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    0.8564   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300    0.5232   -0.5431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    0.0116    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5603    0.7831    1.2472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545    0.8524    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548    1.7723   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202    2.9676   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -0.5096    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7507   -0.3252    0.1243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165   -1.3002   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684   -0.9261   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.3591    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2273    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815   -1.4307   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083   -2.6107   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -3.4722    0.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3996   -1.6747   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -0.6136   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    0.6150    0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8731    1.4782    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.6131    1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1589    0.8011    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    1.4145   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.5958   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574    2.5228   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848    2.9808    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    2.3095    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0107    0.1258    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299   -1.1132    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.8617    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    1.0253   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.1532    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4633    1.2753    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760    2.0549   -0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8077    1.3566   -1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    3.3820   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -1.0851    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4441   -0.5865    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951   -2.3683   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5331   -1.6536   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074   -1.7760   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1586   -2.5835    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6987   -3.2911   -1.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972   -2.4971   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -2.7775    1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -2.6418   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.7760    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412    2.1940   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849    1.9888   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2338    0.6254   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.3135    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -1.0002   -1.0035 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 23  2  1  0
 16  7  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 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
 14 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₈

Average Molecular Weight

396.4315

Monoisotopic Molecular Weight

396.178417872

IUPAC Name

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

Traditional Name

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

CAS Registry Number

54854-88-5

SMILES

CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2

InChI Identifier

InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3

InChI Key

MTMPFCKKJBWSKK-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
Aromatic alcohol
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: HMDB0036608)
Cytoplasm (HMDB: HMDB0036608)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036608)

Source

Exogenous

Exogenous (HMDB: HMDB0036608)

Food

Food (HMDB: HMDB0036608)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0036608)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036608)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	191 - 193 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.63 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-0.12	ChemAxon
logS	-2.4	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	100.14 m³·mol⁻¹	ChemAxon
Polarizability	41.9 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]+	192.747	31661259
DarkChem	[M-H]-	187.309	31661259
DeepCCS	[M+H]+	200.238	30932474
DeepCCS	[M-H]-	197.603	30932474
DeepCCS	[M-2H]-	232.297	30932474
DeepCCS	[M+Na]+	208.177	30932474
AllCCS	[M+H]+	194.9	32859911
AllCCS	[M+H-H2O]+	192.4	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	191.6	32859911
AllCCS	[M+Na-2H]-	192.2	32859911
AllCCS	[M+HCOO]-	193.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroside P	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2	3189.9	Standard polar	33892256
Pteroside P	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2	3317.3	Standard non polar	33892256
Pteroside P	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(CO)=C2	3593.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pteroside P,1TMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3335.2	Semi standard non polar	33892256
Pteroside P,1TMS,isomer #2	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3328.2	Semi standard non polar	33892256
Pteroside P,1TMS,isomer #3	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3309.8	Semi standard non polar	33892256
Pteroside P,1TMS,isomer #4	CC1=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3315.6	Semi standard non polar	33892256
Pteroside P,1TMS,isomer #5	CC1=C(CCOC2OC(CO)C(O)C(O)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3396.7	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3300.0	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #10	CC1=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3320.5	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #2	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3271.9	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3287.2	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3328.4	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #5	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3272.2	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #6	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3269.3	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #7	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3336.1	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #8	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3288.4	Semi standard non polar	33892256
Pteroside P,2TMS,isomer #9	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3314.4	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3224.6	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #10	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3248.6	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #2	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3253.1	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3264.6	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3237.3	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #5	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3225.9	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #6	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3255.4	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #7	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3233.8	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #8	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3234.6	Semi standard non polar	33892256
Pteroside P,3TMS,isomer #9	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3238.6	Semi standard non polar	33892256
Pteroside P,4TMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3253.2	Semi standard non polar	33892256
Pteroside P,4TMS,isomer #2	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3204.1	Semi standard non polar	33892256
Pteroside P,4TMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3244.5	Semi standard non polar	33892256
Pteroside P,4TMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3215.1	Semi standard non polar	33892256
Pteroside P,4TMS,isomer #5	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3200.6	Semi standard non polar	33892256
Pteroside P,5TMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(CO[Si](C)(C)C)=CC2=C1C(=O)C(C)C2	3232.7	Semi standard non polar	33892256
Pteroside P,1TBDMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3570.8	Semi standard non polar	33892256
Pteroside P,1TBDMS,isomer #2	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3585.6	Semi standard non polar	33892256
Pteroside P,1TBDMS,isomer #3	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3562.9	Semi standard non polar	33892256
Pteroside P,1TBDMS,isomer #4	CC1=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3568.9	Semi standard non polar	33892256
Pteroside P,1TBDMS,isomer #5	CC1=C(CCOC2OC(CO)C(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3617.9	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #1	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3747.8	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #10	CC1=C(CCOC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3770.3	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #2	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3712.2	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3736.1	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3770.2	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #5	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3720.9	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #6	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3726.8	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #7	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3787.2	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #8	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3736.1	Semi standard non polar	33892256
Pteroside P,2TBDMS,isomer #9	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3753.7	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #1	CC1=C(CCOC2OC(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)C2O)C(CO)=CC2=C1C(=O)C(C)C2	3906.3	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #10	CC1=C(CCOC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3942.5	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #2	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3927.2	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3953.8	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3915.7	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #5	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3931.0	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #6	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3944.8	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #7	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	3905.2	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #8	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3925.5	Semi standard non polar	33892256
Pteroside P,3TBDMS,isomer #9	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	3935.8	Semi standard non polar	33892256
Pteroside P,4TBDMS,isomer #1	CC1=C(CCOC2OC(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)C2O[Si](C)(C)C(C)(C)C)C(CO)=CC2=C1C(=O)C(C)C2	4118.8	Semi standard non polar	33892256
Pteroside P,4TBDMS,isomer #2	CC1=C(CCOC2OC(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)C2O)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	4110.6	Semi standard non polar	33892256
Pteroside P,4TBDMS,isomer #3	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	4131.7	Semi standard non polar	33892256
Pteroside P,4TBDMS,isomer #4	CC1=C(CCOC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	4112.2	Semi standard non polar	33892256
Pteroside P,4TBDMS,isomer #5	CC1=C(CCOC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)=CC2=C1C(=O)C(C)C2	4091.7	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 P GC-MS (Non-derivatized) - 70eV, Positive	splash10-05dr-8339000000-c6feea8c904861eb6dec	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside P GC-MS (4 TMS) - 70eV, Positive	splash10-0g4i-1231129000-8b5d8986b7ddb9b34c93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside P 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 P 10V, Positive-QTOF	splash10-004j-0129000000-57c627790962bb92125d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 20V, Positive-QTOF	splash10-02t9-0796000000-bce49034044e6044ba7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 40V, Positive-QTOF	splash10-02tm-9865000000-5babfd6f97d14d610db1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 10V, Negative-QTOF	splash10-002b-1249000000-558e371414a5475ecd69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 20V, Negative-QTOF	splash10-01t9-4934000000-850caa99f4e7e7825b52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 40V, Negative-QTOF	splash10-0a4l-9230000000-ce90f6a4fad0d300471d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 10V, Positive-QTOF	splash10-000b-0459000000-649ae85f178309224e85	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 20V, Positive-QTOF	splash10-014s-0594000000-cb360c1ab10dd2c57424	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 40V, Positive-QTOF	splash10-014s-2690000000-26294840446583a6ac71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 10V, Negative-QTOF	splash10-00kb-0019000000-acef7d9f1dd823500b73	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 20V, Negative-QTOF	splash10-0ldm-7296000000-86cd855886e913159be2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside P 40V, Negative-QTOF	splash10-059f-9624000000-4b796907fb5daa34914c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB015524

KNApSAcK ID

C00021510

Chemspider ID

26503196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53462478

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Pteroside P (HMDB0036608)

MOL for HMDB0036608 (Pteroside P)

3D MOL for HMDB0036608 (Pteroside P)

3D SDF for HMDB0036608 (Pteroside P)

3D-SDF for HMDB0036608 (Pteroside P)

PDB for HMDB0036608 (Pteroside P)

3D PDB for HMDB0036608 (Pteroside P)

SMILES for HMDB0036608 (Pteroside P)

INCHI for HMDB0036608 (Pteroside P)

Structure for HMDB0036608 (Pteroside P)

3D Structure for HMDB0036608 (Pteroside P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra