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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:52 UTC

Update Date

2022-03-07 02:52:41 UTC

HMDB ID

HMDB0030760

Secondary Accession Numbers

HMDB30760

Metabolite Identification

Common Name

Pteroside B

Description

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

Structure

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


  Mrv0541 05061305292D          

 27 29  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
   -1.4534    1.5229    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
    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
   -0.1435    0.8555    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
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    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
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  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  8  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0030760
     RDKit          3D
Pteroside B
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3423    2.4079   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1840   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    1.2621   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.1580   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -1.0587    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1321    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.4232    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -0.0319    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.1891    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.2265   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.3764   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.6535    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2517    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.4884    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.0688    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    1.3790    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.6835   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -0.8395    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.4314   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.1498   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.4111   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.9601   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451   -2.0671    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -3.3014   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.2650    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.9118    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -0.0164   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.3649    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.2765    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.6418   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    2.2116   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -2.6078   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -2.4054    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.2722    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.1742    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.5678    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.7209   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -1.0906   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.3786    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.5183    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.6000    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    0.0242    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    1.5303    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.6336   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.1132   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.0413   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.9054   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    2.2368   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    2.8358   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -1.8123   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -1.7491    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -0.0341    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6986    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.1911   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.8581   -0.1842 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END


  Mrv0541 05061305292D          

 27 29  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
   -1.4534    1.5229    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
    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
   -0.1435    0.8555    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
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    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
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  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  8  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26  5  1  0  0  0  0
 26 20  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030760

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3

> <INCHI_KEY>
UQYNGSPDPASNLN-UHFFFAOYSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.4321

> <EXACT_MASS>
380.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.955855931761874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
0.19

> <JCHEM_LOGP>
1.1568608523333324

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200199643688816

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210966513095574

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118809577

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
98.36679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

$$$$

HMDB0030760
     RDKit          3D
Pteroside B
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3423    2.4079   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1840   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    1.2621   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.1580   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -1.0587    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1321    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.4232    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -0.0319    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.1891    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.2265   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.3764   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.6535    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2517    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.4884    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.0688    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    1.3790    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.6835   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -0.8395    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.4314   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.1498   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.4111   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.9601   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451   -2.0671    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -3.3014   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.2650    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.9118    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -0.0164   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.3649    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.2765    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.6418   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    2.2116   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -2.6078   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -2.4054    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.2722    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.1742    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.5678    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.7209   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -1.0906   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.3786    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.5183    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.6000    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    0.0242    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    1.5303    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.6336   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.1132   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.0413   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.9054   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    2.2368   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    2.8358   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -1.8123   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -1.7491    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -0.0341    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6986    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.1911   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.8581   -0.1842 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  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      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   5.923   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      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.199  11.313   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864   2.073   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       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.865  10.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -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   5.553   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.531  12.853   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.864  11.313   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.864   8.233   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.531   6.693   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.865   9.003   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4    5   13                                                       
CONECT    5    4   26                                                       
CONECT    6    9   12                                                       
CONECT    7   10   12                                                       
CONECT    8   14   21                                                       
CONECT    9    1    6   13                                                  
CONECT   10    2    7   16                                                  
CONECT   11    3   13   15                                                  
CONECT   12    6    7   15                                                  
CONECT   13    4    9   11                                                  
CONECT   14    8   17   27                                                  
CONECT   15   11   12   16                                                  
CONECT   16   10   15   22                                                  
CONECT   17   14   18   23                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   26   27                                                  
CONECT   21    8                                                            
CONECT   22   16                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   19                                                            
CONECT   26    5   20                                                       
CONECT   27   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0030760
HETATM    1  C1  UNL     1       1.342   2.408  -0.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.208   1.184  -0.224  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.561   1.262  -0.458  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.418   0.158  -0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.886  -1.059   0.009  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.522  -1.132   0.244  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.904  -2.423   0.633  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.674  -0.032   0.133  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.225  -0.189   0.396  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.588  -0.226  -0.861  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.951  -0.376  -0.666  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.522   0.653   0.060  1.00  0.00           C  
HETATM   13  O2  UNL     1      -3.073   0.252   1.252  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.204  -0.488   1.187  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.190   0.069   2.211  1.00  0.00           C  
HETATM   16  O3  UNL     1      -5.512   1.379   1.983  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.816  -0.684  -0.150  1.00  0.00           C  
HETATM   18  O4  UNL     1      -6.205  -0.839   0.045  1.00  0.00           O  
HETATM   19  C15 UNL     1      -4.627   0.431  -1.122  1.00  0.00           C  
HETATM   20  O5  UNL     1      -5.829   1.150  -1.323  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.559   1.411  -0.742  1.00  0.00           C  
HETATM   22  O6  UNL     1      -2.970   1.960  -1.883  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.945  -2.067   0.065  1.00  0.00           C  
HETATM   24  O7  UNL     1       4.802  -3.301  -0.021  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.190  -1.265   0.244  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.460  -0.912   1.675  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.869  -0.016  -0.543  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.465   2.365   0.307  1.00  0.00           H  
HETATM   29  H2  UNL     1       1.957   3.277   0.022  1.00  0.00           H  
HETATM   30  H3  UNL     1       1.113   2.642  -1.401  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.010   2.212  -0.741  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.084  -2.608  -0.118  1.00  0.00           H  
HETATM   33  H6  UNL     1       1.510  -2.405   1.668  1.00  0.00           H  
HETATM   34  H7  UNL     1       2.578  -3.272   0.552  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.071  -1.174   0.914  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.077   0.568   1.132  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.358   0.721  -1.424  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.261  -1.091  -1.478  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.719   1.379   0.303  1.00  0.00           H  
HETATM   40  H13 UNL     1      -3.958  -1.518   1.586  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.064  -0.600   2.343  1.00  0.00           H  
HETATM   42  H15 UNL     1      -4.637   0.024   3.191  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.342   1.530   1.495  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.488  -1.634  -0.636  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.654  -1.113  -0.789  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.364   0.041  -2.138  1.00  0.00           H  
HETATM   47  H20 UNL     1      -5.632   1.905  -1.931  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.918   2.237  -0.125  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.532   2.836  -1.679  1.00  0.00           H  
HETATM   50  H23 UNL     1       7.062  -1.812  -0.196  1.00  0.00           H  
HETATM   51  H24 UNL     1       6.222  -1.749   2.362  1.00  0.00           H  
HETATM   52  H25 UNL     1       5.863  -0.034   1.986  1.00  0.00           H  
HETATM   53  H26 UNL     1       7.564  -0.699   1.787  1.00  0.00           H  
HETATM   54  H27 UNL     1       6.095  -0.191  -1.627  1.00  0.00           H  
HETATM   55  H28 UNL     1       6.449   0.858  -0.184  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    8
CONECT    3    4   31
CONECT    4    5    5   27
CONECT    5    6   23
CONECT    6    7    8    8
CONECT    7   32   33   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12
CONECT   12   13   21   39
CONECT   13   14
CONECT   14   15   17   40
CONECT   15   16   41   42
CONECT   16   43
CONECT   17   18   19   44
CONECT   18   45
CONECT   19   20   21   46
CONECT   20   47
CONECT   21   22   48
CONECT   22   49
CONECT   23   24   24   25
CONECT   25   26   27   50
CONECT   26   51   52   53
CONECT   27   54   55
END

HMDB0030760
     RDKit          3D
Pteroside B
 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3423    2.4079   -0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1840   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615    1.2621   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    0.1580   -0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -1.0587    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1321    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -2.4232    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -0.0319    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253   -0.1891    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.2265   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510   -0.3764   -0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.6535    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733    0.2517    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -0.4884    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.0688    2.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5121    1.3790    1.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8156   -0.6835   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2052   -0.8395    0.0449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.4314   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8295    1.1498   -1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    1.4111   -0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697    1.9601   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451   -2.0671    0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -3.3014   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1896   -1.2650    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600   -0.9118    1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8686   -0.0164   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649    2.3649    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.2765    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1131    2.6418   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    2.2116   -0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841   -2.6078   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -2.4054    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -3.2722    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.1742    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.5678    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580    0.7209   -1.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -1.0906   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    1.3786    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9575   -1.5183    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0640   -0.6000    2.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6373    0.0242    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424    1.5303    1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4883   -1.6336   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536   -1.1132   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    0.0413   -2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.9054   -1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    2.2368   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    2.8358   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621   -1.8123   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2224   -1.7491    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -0.0341    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5635   -0.6986    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.1911   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4492    0.8581   -0.1842 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
  8  2  1  0
 21 12  1  0
 27  4  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₇

Average Molecular Weight

380.4321

Monoisotopic Molecular Weight

380.18350325

IUPAC Name

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

Traditional Name

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

CAS Registry Number

29774-74-1

SMILES

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

InChI Identifier

InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3

InChI Key

UQYNGSPDPASNLN-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: HMDB0030760)
Cytoplasm (HMDB: HMDB0030760)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030760)

Source

Endogenous

Endogenous (HMDB: HMDB0030760)

Plant

Plant (HMDB: HMDB0030760)

Exogenous

Food

Food (HMDB: HMDB0030760)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	119 - 121 °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	1.41 g/L	ALOGPS
logP	0.19	ALOGPS
logP	1.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.37 m³·mol⁻¹	ChemAxon
Polarizability	40.96 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]+	187.37	31661259
DarkChem	[M-H]-	185.717	31661259
DeepCCS	[M+H]+	197.953	30932474
DeepCCS	[M-H]-	195.304	30932474
DeepCCS	[M-2H]-	230.293	30932474
DeepCCS	[M+Na]+	206.583	30932474
AllCCS	[M+H]+	192.9	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.3	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	191.1	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroside B	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3360.9	Standard polar	33892256
Pteroside B	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3041.8	Standard non polar	33892256
Pteroside B	CC1CC2=C(C1=O)C(C)=C(CCOC1OC(CO)C(O)C(O)C1O)C(C)=C2	3388.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pteroside B,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3150.3	Semi standard non polar	33892256
Pteroside B,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3138.4	Semi standard non polar	33892256
Pteroside B,1TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3121.3	Semi standard non polar	33892256
Pteroside B,1TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3134.2	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3128.8	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3102.8	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3118.7	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3102.4	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3106.9	Semi standard non polar	33892256
Pteroside B,2TMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3127.0	Semi standard non polar	33892256
Pteroside B,3TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3086.8	Semi standard non polar	33892256
Pteroside B,3TMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3097.5	Semi standard non polar	33892256
Pteroside B,3TMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3095.9	Semi standard non polar	33892256
Pteroside B,3TMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3079.1	Semi standard non polar	33892256
Pteroside B,4TMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3098.6	Semi standard non polar	33892256
Pteroside B,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3378.9	Semi standard non polar	33892256
Pteroside B,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3383.0	Semi standard non polar	33892256
Pteroside B,1TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3360.9	Semi standard non polar	33892256
Pteroside B,1TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3369.9	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3571.7	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3540.5	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3573.2	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3547.7	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3561.4	Semi standard non polar	33892256
Pteroside B,2TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3570.8	Semi standard non polar	33892256
Pteroside B,3TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3767.3	Semi standard non polar	33892256
Pteroside B,3TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3784.6	Semi standard non polar	33892256
Pteroside B,3TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3779.3	Semi standard non polar	33892256
Pteroside B,3TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3769.9	Semi standard non polar	33892256
Pteroside B,4TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4003.1	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 B GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mr-9536000000-d068c4f4dd4d196b6c17	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside B GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1321139000-f0f7e43689509a568013	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside B 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 B 10V, Positive-QTOF	splash10-01q9-0239000000-dcfc7afd760830da7a48	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 20V, Positive-QTOF	splash10-0wmj-0973000000-a751eb407a4942497c62	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 40V, Positive-QTOF	splash10-0udi-7962000000-de7b92d31c1823792b2e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 10V, Negative-QTOF	splash10-004i-1529000000-06ccd269fd274f3ceaf5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 20V, Negative-QTOF	splash10-03fr-5922000000-2ef2cc33df9fba130061	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 40V, Negative-QTOF	splash10-052f-9320000000-c91e92e1dac833e299b4	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 10V, Positive-QTOF	splash10-0f89-0279000000-99b46fdd5aa4292e6a37	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 20V, Positive-QTOF	splash10-0udi-1893000000-b10afb1ca38b2a775ad2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 40V, Positive-QTOF	splash10-0uds-1940000000-1b588c4f8f81ccaf779f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 10V, Negative-QTOF	splash10-004i-0029000000-0468c086e4e3fad14dab	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 20V, Negative-QTOF	splash10-014i-7493000000-87f816a8ac894c72f8f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside B 40V, Negative-QTOF	splash10-0a4l-9512000000-c4c3e02d71eb0056cf4b	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

FDB002692

KNApSAcK ID

C00057335

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

73981715

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 B (HMDB0030760)

MOL for HMDB0030760 (Pteroside B)

3D MOL for HMDB0030760 (Pteroside B)

3D SDF for HMDB0030760 (Pteroside B)

3D-SDF for HMDB0030760 (Pteroside B)

PDB for HMDB0030760 (Pteroside B)

3D PDB for HMDB0030760 (Pteroside B)

SMILES for HMDB0030760 (Pteroside B)

INCHI for HMDB0030760 (Pteroside B)

Structure for HMDB0030760 (Pteroside B)

3D Structure for HMDB0030760 (Pteroside B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra