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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:38 UTC

Update Date

2022-03-07 02:53:23 UTC

HMDB ID

HMDB0032587

Secondary Accession Numbers

HMDB32587

Metabolite Identification

Common Name

Pteroside Z

Description

Pteroside Z 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 a significant number of articles have been published on Pteroside Z.

Structure

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


  Mrv0541 05061306342D          

 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
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
   -0.1435    2.1904    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
   -0.6284    1.5229    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
    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
   -0.3984    2.9750    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  6  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
M  END

HMDB0032587
     RDKit          3D
Pteroside Z
 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.1396    0.8400   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.4808   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.1379   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.1429   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -0.0951    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.2400    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.2958    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5373    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.8123    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.2860    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.0145    0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.4320    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.7762   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.2802   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.2072   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    1.5118   -2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -0.5905   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -1.2988   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -1.4073   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -1.2320    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.0116    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.0276    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -0.4587    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.8973    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.2044   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -1.1096    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.2354    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -0.5145   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.3064   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.5845   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0722   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.1150   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2145    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.5073    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.3251    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.3821    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.5771    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.0998    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.6613    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.7690   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.5109   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.7836   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.2552   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3370   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -1.5578   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -2.4773   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -0.3534    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.9053    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -0.2814    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -0.9002   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -0.9794    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.1629   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    1.5473   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    1.8671   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    1.4181    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.0772   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.5844   -1.4446 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
 25 28  1  0
  8  2  1  0
 21 12  1  0
 28  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
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END


  Mrv0541 05061306342D          

 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
   -1.2415    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    2.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
   -0.1435    2.1904    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
   -0.6284    1.5229    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
    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
   -0.3984    2.9750    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 27  6  1  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032587

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3

> <INCHI_KEY>
QFXWNTWJLHHEKX-UHFFFAOYSA-N

> <FORMULA>
C21H30O7

> <MOLECULAR_WEIGHT>
394.4587

> <EXACT_MASS>
394.199153314

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.95314795926892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
1.7128751543333323

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250834122464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21097235975929

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834118809577

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
102.86779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032587
     RDKit          3D
Pteroside Z
 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.1396    0.8400   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.4808   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.1379   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.1429   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -0.0951    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.2400    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.2958    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5373    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.8123    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.2860    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.0145    0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.4320    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.7762   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.2802   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.2072   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    1.5118   -2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -0.5905   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -1.2988   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -1.4073   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -1.2320    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.0116    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.0276    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -0.4587    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.8973    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.2044   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -1.1096    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.2354    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -0.5145   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.3064   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.5845   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0722   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.1150   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2145    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.5073    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.3251    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.3821    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.5771    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.0998    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.6613    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.7690   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.5109   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.7836   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.2552   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3370   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -1.5578   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -2.4773   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -0.3534    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.9053    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -0.2814    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -0.9002   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -0.9794    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.1629   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    1.5473   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    1.8671   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    1.4181    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.0772   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.5844   -1.4446 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
 25 28  1  0
  8  2  1  0
 21 12  1  0
 28  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
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.317   1.812   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.317   3.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.199  11.313   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       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       6.531  11.313   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.198  10.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.198   9.003   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.531   8.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.199  12.853   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      -0.744   5.553   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   10                                                            
CONECT    2   11                                                            
CONECT    3   21                                                            
CONECT    4   21                                                            
CONECT    5    6   13                                                       
CONECT    6    5   27                                                       
CONECT    7   10   12                                                       
CONECT    8   12   21                                                       
CONECT    9   14   22                                                       
CONECT   10    1    7   13                                                  
CONECT   11    2   13   15                                                  
CONECT   12    7    8   15                                                  
CONECT   13    5   10   11                                                  
CONECT   14    9   16   28                                                  
CONECT   15   11   12   19                                                  
CONECT   16   14   17   23                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   20   25                                                  
CONECT   19   15   21   26                                                  
CONECT   20   18   27   28                                                  
CONECT   21    3    4    8   19                                             
CONECT   22    9                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    6   20                                                       
CONECT   28   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0032587
HETATM    1  C1  UNL     1      -0.140   0.840  -1.569  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.041   0.481  -0.730  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.229   0.138  -1.406  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.354  -0.143  -0.700  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.343  -0.095   0.675  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.182   0.240   1.337  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.228   0.296   2.815  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.990   0.537   0.629  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.194   0.812   1.433  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.085  -0.286   1.813  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.790  -1.015   0.951  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.815  -0.432   0.234  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.746  -0.776  -1.078  1.00  0.00           O  
HETATM   14  C12 UNL     1      -3.740  -0.280  -1.891  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.655   1.207  -2.141  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.749   1.512  -2.985  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.126  -0.590  -1.387  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.846  -1.299  -2.348  1.00  0.00           O  
HETATM   19  C15 UNL     1      -5.119  -1.407  -0.126  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.386  -1.232   0.474  1.00  0.00           O  
HETATM   21  C16 UNL     1      -4.098  -1.012   0.875  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.593  -0.028   1.724  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.684  -0.459   1.118  1.00  0.00           C  
HETATM   24  O7  UNL     1       5.007  -0.897   2.234  1.00  0.00           O  
HETATM   25  C18 UNL     1       5.617  -0.204  -0.034  1.00  0.00           C  
HETATM   26  C19 UNL     1       6.805  -1.110   0.026  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.011   1.235   0.014  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.713  -0.514  -1.214  1.00  0.00           C  
HETATM   29  H1  UNL     1      -0.961   1.306  -1.056  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.210   1.585  -2.356  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.377  -0.072  -2.168  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.182   0.115  -2.500  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.289   0.215   3.191  1.00  0.00           H  
HETATM   34  H6  UNL     1       1.691  -0.507   3.328  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.922   1.325   3.124  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.116   1.382   2.352  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.819   1.577   0.881  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.759   0.100   2.671  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.427  -1.031   2.414  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.790   0.661   0.439  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.610  -0.769  -2.889  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.733   1.511  -2.662  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.832   1.784  -1.201  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.287   2.255  -2.639  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.702   0.337  -1.189  1.00  0.00           H  
HETATM   46  H18 UNL     1      -6.735  -1.558  -2.050  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.070  -2.477  -0.401  1.00  0.00           H  
HETATM   48  H20 UNL     1      -6.336  -0.353   0.928  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.865  -1.905   1.486  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.462  -0.281   2.670  1.00  0.00           H  
HETATM   51  H23 UNL     1       7.465  -0.900  -0.817  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.317  -0.979   0.992  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.441  -2.163  -0.021  1.00  0.00           H  
HETATM   54  H26 UNL     1       6.633   1.547  -0.853  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.106   1.867  -0.011  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.564   1.418   0.951  1.00  0.00           H  
HETATM   57  H29 UNL     1       5.021   0.077  -2.075  1.00  0.00           H  
HETATM   58  H30 UNL     1       4.685  -1.584  -1.445  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    3    8
CONECT    3    4   32
CONECT    4    5    5   28
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   28
CONECT   26   51   52   53
CONECT   27   54   55   56
CONECT   28   57   58
END

HMDB0032587
     RDKit          3D
Pteroside Z
 58 60  0  0  0  0  0  0  0  0999 V2000
   -0.1396    0.8400   -1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    0.4808   -0.7305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.1379   -1.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536   -0.1429   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428   -0.0951    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1823    0.2400    1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.2958    2.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5373    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941    0.8123    1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -0.2860    1.8127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900   -1.0145    0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149   -0.4320    0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.7762   -1.0780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395   -0.2802   -1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547    1.2072   -2.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    1.5118   -2.9846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -0.5905   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8456   -1.2988   -2.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1193   -1.4073   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859   -1.2320    0.4745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.0116    0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927   -0.0276    1.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -0.4587    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0068   -0.8973    2.2337 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168   -0.2044   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8053   -1.1096    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0110    1.2354    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7133   -0.5145   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.3064   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    1.5845   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.0722   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.1150   -2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    0.2145    3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.5073    3.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    1.3251    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    1.3821    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189    1.5771    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7589    0.0998    2.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -1.0309    2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.6613    0.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -0.7690   -2.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    1.5109   -2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324    1.7836   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2865    2.2552   -2.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7019    0.3370   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -1.5578   -2.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0698   -2.4773   -0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3364   -0.3534    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.9053    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620   -0.2814    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4654   -0.9002   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -0.9794    0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   -2.1629   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    1.5473   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1059    1.8671   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5636    1.4181    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    0.0772   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.5844   -1.4446 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
 25 28  1  0
  8  2  1  0
 21 12  1  0
 28  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
 26 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₀O₇

Average Molecular Weight

394.4587

Monoisotopic Molecular Weight

394.199153314

IUPAC Name

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

Traditional Name

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

CAS Registry Number

35943-37-4

SMILES

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

InChI Identifier

InChI=1S/C21H30O7/c1-10-7-12-8-21(3,4)19(26)15(12)11(2)13(10)5-6-27-20-18(25)17(24)16(23)14(9-22)28-20/h7,14,16-18,20,22-25H,5-6,8-9H2,1-4H3

InChI Key

QFXWNTWJLHHEKX-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: HMDB0032587)
Cytoplasm (HMDB: HMDB0032587)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032587)

Source

Endogenous

Endogenous (HMDB: HMDB0032587)

Plant

Plant (HMDB: HMDB0032587)

Exogenous

Food

Food (HMDB: HMDB0032587)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0032587)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	86 - 89 °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	1.01 g/L	ALOGPS
logP	0.65	ALOGPS
logP	1.71	ChemAxon
logS	-2.6	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	102.87 m³·mol⁻¹	ChemAxon
Polarizability	42.95 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]+	190.562	31661259
DarkChem	[M-H]-	188.409	31661259
DeepCCS	[M+H]+	191.924	30932474
DeepCCS	[M-H]-	189.566	30932474
DeepCCS	[M-2H]-	223.41	30932474
DeepCCS	[M+Na]+	198.608	30932474
AllCCS	[M+H]+	195.9	32859911
AllCCS	[M+H-H2O]+	193.4	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.8	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	196.0	32859911
AllCCS	[M+HCOO]-	196.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.94 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4995 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.86 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	52.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1918.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	141.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	162.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	84.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	366.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	466.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	93.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	870.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	454.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1346.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	276.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	237.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	132.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	21.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pteroside Z	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3236.1	Standard polar	33892256
Pteroside Z	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3019.7	Standard non polar	33892256
Pteroside Z	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O	3346.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pteroside Z,1TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3091.3	Semi standard non polar	33892256
Pteroside Z,1TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3074.4	Semi standard non polar	33892256
Pteroside Z,1TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3049.8	Semi standard non polar	33892256
Pteroside Z,1TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3061.3	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3043.3	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3013.8	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3034.6	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3002.0	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #5	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3010.4	Semi standard non polar	33892256
Pteroside Z,2TMS,isomer #6	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.3	Semi standard non polar	33892256
Pteroside Z,3TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3007.6	Semi standard non polar	33892256
Pteroside Z,3TMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3025.1	Semi standard non polar	33892256
Pteroside Z,3TMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3014.2	Semi standard non polar	33892256
Pteroside Z,3TMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2985.1	Semi standard non polar	33892256
Pteroside Z,4TMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3027.3	Semi standard non polar	33892256
Pteroside Z,1TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3316.2	Semi standard non polar	33892256
Pteroside Z,1TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3321.2	Semi standard non polar	33892256
Pteroside Z,1TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3292.8	Semi standard non polar	33892256
Pteroside Z,1TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3302.1	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3507.9	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3479.0	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3503.4	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3476.7	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #5	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3491.6	Semi standard non polar	33892256
Pteroside Z,2TBDMS,isomer #6	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3494.6	Semi standard non polar	33892256
Pteroside Z,3TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3695.1	Semi standard non polar	33892256
Pteroside Z,3TBDMS,isomer #2	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3713.5	Semi standard non polar	33892256
Pteroside Z,3TBDMS,isomer #3	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3704.1	Semi standard non polar	33892256
Pteroside Z,3TBDMS,isomer #4	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3686.2	Semi standard non polar	33892256
Pteroside Z,4TBDMS,isomer #1	CC1=CC2=C(C(=O)C(C)(C)C2)C(C)=C1CCOC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3926.9	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 Z GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c29-9426000000-1c5246b2eee9e77abf59	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside Z GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1131129000-cc6ff1f959110d419d1a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pteroside Z 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 Z 10V, Positive-QTOF	splash10-002b-0139000000-d1ca2d41dde2aace90c4	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Positive-QTOF	splash10-015a-1592000000-65831401403b57179cc2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Positive-QTOF	splash10-014j-8982000000-182d48176917ef5b1617	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Negative-QTOF	splash10-0006-1349000000-76f53e549724c110036c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Negative-QTOF	splash10-03fu-5943000000-38a898d5fcbfb7e8ec15	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Negative-QTOF	splash10-052f-9330000000-7c25f0705b612641a3fa	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Positive-QTOF	splash10-014j-0289000000-99668b5319912102a487	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Positive-QTOF	splash10-014i-0690000000-736de5f2714590c63ea3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Positive-QTOF	splash10-0292-1890000000-1df22000bf0a50e90a82	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 10V, Negative-QTOF	splash10-0006-0029000000-9c45b4d949a7d0577663	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 20V, Negative-QTOF	splash10-0f8c-5292000000-664894ff32fdb353eec6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pteroside Z 40V, Negative-QTOF	splash10-06r5-9742000000-fabf03ab7fafa2333fcd	2021-09-23	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

FDB010524

KNApSAcK ID

C00057369

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

12314747

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 Z (HMDB0032587)

MOL for HMDB0032587 (Pteroside Z)

3D MOL for HMDB0032587 (Pteroside Z)

3D SDF for HMDB0032587 (Pteroside Z)

3D-SDF for HMDB0032587 (Pteroside Z)

PDB for HMDB0032587 (Pteroside Z)

3D PDB for HMDB0032587 (Pteroside Z)

SMILES for HMDB0032587 (Pteroside Z)

INCHI for HMDB0032587 (Pteroside Z)

Structure for HMDB0032587 (Pteroside Z)

3D Structure for HMDB0032587 (Pteroside Z)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra