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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:03:14 UTC

Update Date

2022-03-07 02:55:53 UTC

HMDB ID

HMDB0038717

Secondary Accession Numbers

HMDB38717

Metabolite Identification

Common Name

(10S,11R)-Pterosin C 4-glucoside

Description

(10S,11R)-Pterosin C 4-glucoside 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 (10S,11R)-Pterosin C 4-glucoside has been detected, but not quantified in, green vegetables and root vegetables. This could make (10S,11R)-pterosin C 4-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (10S,11R)-Pterosin C 4-glucoside.

Structure

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


  Mrv0541 05061310362D          

 28 30  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
   -1.4534    1.5229    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
    2.7845    3.1729    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
    4.9279    6.0604    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
   -0.6284    1.5229    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
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    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
   -0.1435    0.8555    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
    3.4990    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    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
    3.4990    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  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 15  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  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0038717
     RDKit          3D
(10S,11R)-Pterosin C 4-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6318    2.6199    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.5922    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.0065   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.1176   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.1246   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.4843    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8411    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.3928    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.0407    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -0.5470    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.4236    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.2937    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.0073    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2090    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.6380    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -2.8838    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.2249    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -0.3294   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    1.1754    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    1.5150   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.3266    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.8029    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -0.8479   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.8029   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2448   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.4326   -3.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.1931   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    1.7767   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    3.5942    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.4268    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    2.8353    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.9678   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -2.4381    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -2.4316    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6760    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.9141    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    0.6925    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.8005    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4959    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.1883   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.1476   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -3.3504    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -2.7750    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -3.7464    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4612    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.8871   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    1.9316    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    2.3191   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.2278    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.0102    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5794   -3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    0.1382   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.0785   -4.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -1.5289   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.7452   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    1.6559   -1.2864 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END


  Mrv0541 05061310362D          

 28 30  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
   -1.4534    1.5229    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
    2.7845    3.1729    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
    4.9279    6.0604    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
   -0.6284    1.5229    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
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    5.6479    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
   -0.1435    0.8555    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
    3.4990    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    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
    3.4990    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  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 15  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  5  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038717

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2

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

> <INCHI_KEY>
VKDMMOFAMUXTQZ-UHFFFAOYSA-N

> <FORMULA>
C20H28O8

> <MOLECULAR_WEIGHT>
396.4315

> <EXACT_MASS>
396.178417872

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86085520334442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-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>
-0.15

> <JCHEM_LOGP>
0.08195724533333348

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.128168438866428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.201925123373881

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118809577

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
99.72829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038717
     RDKit          3D
(10S,11R)-Pterosin C 4-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6318    2.6199    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.5922    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.0065   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.1176   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.1246   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.4843    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8411    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.3928    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.0407    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -0.5470    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.4236    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.2937    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.0073    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2090    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.6380    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -2.8838    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.2249    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -0.3294   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    1.1754    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    1.5150   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.3266    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.8029    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -0.8479   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.8029   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2448   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.4326   -3.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.1931   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    1.7767   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    3.5942    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.4268    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    2.8353    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.9678   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -2.4381    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -2.4316    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6760    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.9141    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    0.6925    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.8005    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4959    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.1883   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.1476   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -3.3504    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -2.7750    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -3.7464    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4612    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.8871   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    1.9316    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    2.3191   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.2278    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.0102    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5794   -3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    0.1382   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.0785   -4.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -1.5289   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.7452   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    1.6559   -1.2864 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 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       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      -2.713   2.843   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       5.198   5.923   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       9.199  11.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864   3.613   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       7.865  10.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.531  11.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198  10.543   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.199  12.853   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.744   0.132   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.744   5.553   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.531  12.853   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.864  11.313   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.864   8.233   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5   11                                                       
CONECT    5    4   27                                                       
CONECT    6    8   12                                                       
CONECT    7   13   21                                                       
CONECT    8    1    6   11                                                  
CONECT    9    2   11   14                                                  
CONECT   10    3   15   16                                                  
CONECT   11    4    8    9                                                  
CONECT   12    6   14   15                                                  
CONECT   13    7   17   28                                                  
CONECT   14    9   12   16                                                  
CONECT   15   10   12   22                                                  
CONECT   16   10   14   23                                                  
CONECT   17   13   18   24                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   27   28                                                  
CONECT   21    7                                                            
CONECT   22   15                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    5   20                                                       
CONECT   28   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0038717
HETATM    1  C1  UNL     1      -0.632   2.620   0.854  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.569   1.592   0.250  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.269   2.007  -0.899  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.194   1.118  -1.457  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.363  -0.125  -0.835  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.651  -0.484   0.290  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.846  -1.841   0.902  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.730   0.393   0.845  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.920  -0.041   1.999  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.448  -0.547   1.517  1.00  0.00           C  
HETATM   11  O1  UNL     1       1.086   0.424   0.837  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.193   0.294   0.184  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.674  -1.007   1.068  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.908  -1.209   0.501  1.00  0.00           C  
HETATM   15  C13 UNL     1       4.404  -2.638   0.737  1.00  0.00           C  
HETATM   16  O3  UNL     1       4.509  -2.884   2.112  1.00  0.00           O  
HETATM   17  C14 UNL     1       4.960  -0.225   0.891  1.00  0.00           C  
HETATM   18  O4  UNL     1       5.970  -0.329  -0.100  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.437   1.175   0.816  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.423   1.515  -0.559  1.00  0.00           O  
HETATM   21  C16 UNL     1       3.053   1.327   1.312  1.00  0.00           C  
HETATM   22  O6  UNL     1       2.723   0.803   2.505  1.00  0.00           O  
HETATM   23  C17 UNL     1      -4.362  -0.848  -1.621  1.00  0.00           C  
HETATM   24  O7  UNL     1      -5.088  -1.803  -1.200  1.00  0.00           O  
HETATM   25  C18 UNL     1      -4.347  -0.245  -2.975  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.670  -0.433  -3.679  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.071   1.193  -2.629  1.00  0.00           C  
HETATM   28  O8  UNL     1      -5.281   1.777  -2.259  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.233   3.594   0.887  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.362   2.427   1.881  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.155   2.835   0.136  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.130   2.968  -1.346  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.566  -2.438   0.346  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.906  -2.432   0.918  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.253  -1.676   1.921  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.450  -0.914   2.505  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.762   0.693   2.765  1.00  0.00           H  
HETATM   38  H10 UNL     1       1.040  -0.800   2.424  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.302  -1.496   0.962  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.031   0.188  -0.307  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.793  -1.148  -0.628  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.695  -3.350   0.275  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.378  -2.775   0.232  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.015  -3.746   2.208  1.00  0.00           H  
HETATM   45  H17 UNL     1       5.484  -0.461   1.845  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.710  -0.887  -0.852  1.00  0.00           H  
HETATM   47  H19 UNL     1       5.110   1.932   1.277  1.00  0.00           H  
HETATM   48  H20 UNL     1       3.819   2.319  -0.665  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.537   2.228   0.994  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.239   0.010   2.734  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.494  -0.579  -3.601  1.00  0.00           H  
HETATM   52  H24 UNL     1      -6.458   0.138  -3.158  1.00  0.00           H  
HETATM   53  H25 UNL     1      -5.599  -0.078  -4.718  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.905  -1.529  -3.671  1.00  0.00           H  
HETATM   55  H27 UNL     1      -3.610   1.745  -3.483  1.00  0.00           H  
HETATM   56  H28 UNL     1      -5.374   1.656  -1.286  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    8
CONECT    3    4   32
CONECT    4    5    5   27
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   33   34   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12
CONECT   12   13   21   40
CONECT   13   14
CONECT   14   15   17   41
CONECT   15   16   42   43
CONECT   16   44
CONECT   17   18   19   45
CONECT   18   46
CONECT   19   20   21   47
CONECT   20   48
CONECT   21   22   49
CONECT   22   50
CONECT   23   24   24   25
CONECT   25   26   27   51
CONECT   26   52   53   54
CONECT   27   28   55
CONECT   28   56
END

HMDB0038717
     RDKit          3D
(10S,11R)-Pterosin C 4-glucoside
 56 58  0  0  0  0  0  0  0  0999 V2000
   -0.6318    2.6199    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    1.5922    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2692    2.0065   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.1176   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3625   -0.1246   -0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509   -0.4843    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465   -1.8411    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    0.3928    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.0407    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -0.5470    1.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    0.4236    0.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.2937    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -1.0073    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -1.2090    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -2.6380    0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5085   -2.8838    2.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9596   -0.2249    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700   -0.3294   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    1.1754    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227    1.5150   -0.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529    1.3266    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7229    0.8029    2.5049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -0.8479   -1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -1.8029   -1.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2448   -2.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6702   -0.4326   -3.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.1931   -2.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2815    1.7767   -2.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    3.5942    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.4268    1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    2.8353    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    2.9678   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -2.4381    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -2.4316    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -1.6760    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -0.9141    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    0.6925    2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.8005    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -1.4959    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309    0.1883   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.1476   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6948   -3.3504    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3778   -2.7750    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153   -3.7464    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840   -0.4612    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.8871   -0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1104    1.9316    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189    2.3191   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    2.2278    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    0.0102    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -0.5794   -3.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4585    0.1382   -3.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5987   -0.0785   -4.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049   -1.5289   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    1.7452   -3.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    1.6559   -1.2864 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  7 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 26 54  1  0
 27 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

3-hydroxy-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

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

CAS Registry Number

Not Available

SMILES

CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2

InChI Identifier

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

InChI Key

VKDMMOFAMUXTQZ-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: HMDB0038717)
Cytoplasm (HMDB: HMDB0038717)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038717)

Source

Exogenous

Exogenous (HMDB: HMDB0038717)

Food

Food (HMDB: HMDB0038717)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0038717)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038717)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	174 - 176 °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	2.97 g/L	ALOGPS
logP	-0.15	ALOGPS
logP	0.082	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	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	5	ChemAxon
Refractivity	99.73 m³·mol⁻¹	ChemAxon
Polarizability	41.86 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	190.294	31661259
DarkChem	[M-H]-	187.332	31661259
DeepCCS	[M+H]+	198.749	30932474
DeepCCS	[M-H]-	196.338	30932474
DeepCCS	[M-2H]-	230.682	30932474
DeepCCS	[M+Na]+	206.157	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.3	32859911
AllCCS	[M-H]-	192.3	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(10S,11R)-Pterosin C 4-glucoside	CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3640.3	Standard polar	33892256
(10S,11R)-Pterosin C 4-glucoside	CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3192.2	Standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside	CC1C(O)C2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3488.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(10S,11R)-Pterosin C 4-glucoside,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3301.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3312.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3305.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3285.7	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3285.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3251.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #10	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3269.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3254.4	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3239.6	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3239.7	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3280.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3253.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #7	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3266.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #8	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3253.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TMS,isomer #9	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3245.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3214.8	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #10	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3232.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3193.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3201.7	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3191.4	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3195.2	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3207.2	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #7	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3221.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #8	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3246.2	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TMS,isomer #9	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3231.8	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3170.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3205.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3178.6	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3160.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)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	3246.2	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,5TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C)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	3197.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3542.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3537.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3555.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3534.7	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,1TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3536.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3703.4	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #10	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3722.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3716.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3685.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3699.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3720.6	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3703.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #7	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3714.8	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #8	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3703.8	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,2TBDMS,isomer #9	CC1=CC2=C(C(=O)C(C)C2O)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3704.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3882.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #10	CC1=CC2=C(C(=O)C(C)C2O)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	3894.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3875.6	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3870.5	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3875.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3881.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3896.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #7	CC1=CC2=C(C(=O)C(C)C2O)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	3894.6	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #8	CC1=CC2=C(C(=O)C(C)C2O)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	3906.2	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,3TBDMS,isomer #9	CC1=CC2=C(C(=O)C(C)C2O)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	3902.9	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)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	4085.7	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)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	4102.3	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)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	4090.0	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2O[Si](C)(C)C(C)(C)C)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	4083.1	Semi standard non polar	33892256
(10S,11R)-Pterosin C 4-glucoside,4TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2O)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	4125.2	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 - (10S,11R)-Pterosin C 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05di-7329000000-9ae93d13e67509af4145	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11R)-Pterosin C 4-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-01di-1272039000-27e26824817ad2cdbb5b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11R)-Pterosin C 4-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 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 - (10S,11R)-Pterosin C 4-glucoside 10V, Positive-QTOF	splash10-004j-0229000000-817c2479b57df5718abb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Positive-QTOF	splash10-014i-0594000000-93f74f23033d87e16072	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Positive-QTOF	splash10-02td-8984000000-357502c477f26f0c5439	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 10V, Positive-QTOF	splash10-004j-0229000000-817c2479b57df5718abb	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Positive-QTOF	splash10-014i-0594000000-93f74f23033d87e16072	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Positive-QTOF	splash10-02td-8984000000-357502c477f26f0c5439	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 10V, Negative-QTOF	splash10-002b-1349000000-425f1257eb3b0f7c6a59	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Negative-QTOF	splash10-01t9-5943000000-b8e2b603ed0fa0f19ae0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Negative-QTOF	splash10-052f-9230000000-2fa1e40dfef35184aa3c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 10V, Negative-QTOF	splash10-002b-1349000000-425f1257eb3b0f7c6a59	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Negative-QTOF	splash10-01t9-5943000000-b8e2b603ed0fa0f19ae0	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Negative-QTOF	splash10-052f-9230000000-2fa1e40dfef35184aa3c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 10V, Positive-QTOF	splash10-00kb-0159000000-8b726dd66d95cf939fed	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Positive-QTOF	splash10-014r-1194000000-97bdcf926f78f378bc45	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Positive-QTOF	splash10-014i-2290000000-dce1579a16bb648c60b0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 10V, Negative-QTOF	splash10-0002-0019000000-3a1e2842befdbff8faf9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 20V, Negative-QTOF	splash10-001i-4095000000-0253d039c86bbafe980c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (10S,11R)-Pterosin C 4-glucoside 40V, Negative-QTOF	splash10-052f-9123000000-a236a125e9c0159bbcb5	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018125

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314745

PDB ID

Not Available

ChEBI ID

175972

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 (10S,11R)-Pterosin C 4-glucoside (HMDB0038717)

MOL for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

3D MOL for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

3D SDF for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

3D-SDF for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

PDB for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

3D PDB for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

SMILES for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

INCHI for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

Structure for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

3D Structure for HMDB0038717 ((10S,11R)-Pterosin C 4-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra