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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:18:30 UTC

Update Date

2021-09-26 23:15:42 UTC

HMDB ID

HMDB0258644

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Swertiamarin

Description

5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one 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 5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Swertiamarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Swertiamarin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004191517532D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0258644
     RDKit          3D
Swertiamarin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.6134    2.1401   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.6820   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.2300    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -0.1554    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7301    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0271    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.8590    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.3324    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.0439    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.0511    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.2694   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.7429   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.1483   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.3873   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.4598   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.1439   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.1331    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.9996    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.5360    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3747    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -3.4709    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -1.9645   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -0.8429   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    0.2876   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0912    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.5998    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    3.1699   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.4214   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.3857    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.3239   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.7516    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.8153    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -0.9988    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.3615    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.8026    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    1.9789    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -1.2274   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    0.3741   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.4897   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.0290   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.5743   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    0.0777   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -3.0533    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.4670   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.0910   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.7538    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    1.0490   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.1255    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  3  1  0
 15  6  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
M  END

  Mrv1533004191517532D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258644

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2

> <INCHI_KEY>
HEYZWPRKKUGDCR-UHFFFAOYSA-N

> <FORMULA>
C16H22O10

> <MOLECULAR_WEIGHT>
374.342

> <EXACT_MASS>
374.121296908

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37058247767934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

> <ALOGPS_LOGP>
-1.60

> <JCHEM_LOGP>
-2.100209350333334

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.98624921598644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.174738228872783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847616015153

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
82.5717

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,5H,6H-pyrano[3,4-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258644
     RDKit          3D
Swertiamarin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.6134    2.1401   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.6820   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.2300    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -0.1554    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7301    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0271    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.8590    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.3324    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.0439    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.0511    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.2694   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.7429   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.1483   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.3873   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.4598   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.1439   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.1331    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.9996    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.5360    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3747    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -3.4709    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -1.9645   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -0.8429   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    0.2876   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0912    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.5998    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    3.1699   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.4214   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.3857    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.3239   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.7516    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.8153    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -0.9988    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.3615    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.8026    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    1.9789    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -1.2274   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    0.3741   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.4897   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.0290   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.5743   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    0.0777   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -3.0533    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.4670   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.0910   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.7538    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    1.0490   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.1255    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  3  1  0
 15  6  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0258644
HETATM    1  C1  UNL     1      -1.613   2.140  -1.487  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.777   1.682  -0.249  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.764   0.230   0.072  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.631  -0.155   0.964  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.372  -0.730   0.170  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.569  -0.027   0.249  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.520  -0.859   0.835  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.786  -0.332   0.810  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.890   1.044   1.415  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.500   1.051   2.759  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.315  -0.269  -0.599  1.00  0.00           C  
HETATM   12  O4  UNL     1       5.273   0.743  -0.689  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.237  -0.148  -1.627  1.00  0.00           C  
HETATM   14  O5  UNL     1       2.891  -1.387  -2.194  1.00  0.00           O  
HETATM   15  C10 UNL     1       1.964   0.460  -1.104  1.00  0.00           C  
HETATM   16  O6  UNL     1       0.957   0.144  -2.041  1.00  0.00           O  
HETATM   17  O7  UNL     1      -0.973  -1.133   1.932  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.018  -2.000   1.636  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.092  -1.536   1.025  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.233  -2.375   0.677  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.381  -3.471   1.288  1.00  0.00           O  
HETATM   22  O9  UNL     1      -5.146  -1.964  -0.321  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.748  -0.843  -1.091  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.210   0.288  -0.254  1.00  0.00           C  
HETATM   25  C16 UNL     1      -3.118  -0.091   0.685  1.00  0.00           C  
HETATM   26  O10 UNL     1      -3.282   0.600   1.886  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.617   3.170  -1.752  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.464   1.421  -2.301  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.924   2.386   0.552  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.731  -0.324  -0.906  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.218   0.752   1.483  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.411   0.815   0.930  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.441  -0.999   1.410  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.958   1.361   1.293  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.284   1.803   0.902  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.357   1.979   3.050  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.861  -1.227  -0.808  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.108   0.374  -0.276  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.605   0.490  -2.471  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.818  -2.029  -1.440  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.074   1.574  -1.165  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.355   0.078  -2.933  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.019  -3.053   1.874  1.00  0.00           H  
HETATM   44  H18 UNL     1      -5.666  -0.467  -1.592  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.998  -1.091  -1.858  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.082   0.754   0.255  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.819   1.049  -0.952  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.024   0.126   2.370  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4   25   30
CONECT    4    5   17   31
CONECT    5    6
CONECT    6    7   15   32
CONECT    7    8
CONECT    8    9   11   33
CONECT    9   10   34   35
CONECT   10   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   41
CONECT   16   42
CONECT   17   18
CONECT   18   19   19   43
CONECT   19   20   25
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   44   45
CONECT   24   25   46   47
CONECT   25   26
CONECT   26   48
END

HMDB0258644
     RDKit          3D
Swertiamarin
 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.6134    2.1401   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.6820   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    0.2300    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309   -0.1554    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -0.7301    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0271    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.8590    0.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7859   -0.3324    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    1.0439    1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    1.0511    2.7589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.2694   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729    0.7429   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.1483   -1.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.3873   -2.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9636    0.4598   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    0.1439   -2.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731   -1.1331    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.9996    1.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0920   -1.5360    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -2.3747    0.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809   -3.4709    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1456   -1.9645   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7481   -0.8429   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    0.2876   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -0.0912    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816    0.5998    1.8859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    3.1699   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    1.4214   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    2.3857    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7315   -0.3239   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2183    0.7516    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.8153    0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -0.9988    1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.3615    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    1.8026    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    1.9789    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -1.2274   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1081    0.3741   -0.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049    0.4897   -2.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -2.0290   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.5743   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    0.0777   -2.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192   -3.0533    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -0.4670   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975   -1.0910   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0819    0.7538    0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189    1.0490   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    0.1255    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25  3  1  0
 15  6  1  0
 25 19  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 24 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₂O₁₀

Average Molecular Weight

374.342

Monoisotopic Molecular Weight

374.121296908

IUPAC Name

5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,3H,4H,4aH,5H,6H-pyrano[3,4-c]pyran-1-one

Traditional Name

5-ethenyl-4a-hydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H,4H,5H,6H-pyrano[3,4-c]pyran-1-one

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2

InChI Key

HEYZWPRKKUGDCR-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
O-glycosyl compound
Delta valerolactone
Delta_valerolactone
Oxane
Monosaccharide
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Alcohol
Primary alcohol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a monoterpenoid (CPD-13045 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	-1.6	ALOGPS
logP	-2.1	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	82.57 m³·mol⁻¹	ChemAxon
Polarizability	35.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	177.56	30932474
DeepCCS	[M-H]-	175.202	30932474
DeepCCS	[M-2H]-	209.347	30932474
DeepCCS	[M+Na]+	184.574	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.4	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Swertiamarin	OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O	3369.2	Standard polar	33892256
Swertiamarin	OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O	2865.0	Standard non polar	33892256
Swertiamarin	OCC1OC(OC2OC=C3C(=O)OCCC3(O)C2C=C)C(O)C(O)C1O	3228.4	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 - Swertiamarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbi-6819000000-8b056eab82e78360f1b9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Swertiamarin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-004i-1900000000-77e3015b2291d310c23f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-004i-0900000000-2519b9fb0dffda7bb42d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-0006-7900000000-218c68973eb1d6d864fc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-004j-0900000000-1b6f044e5450fa63e392	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-004l-2900000000-029194ac620b8683d6dc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-0006-9800000000-ebc781ac10e04a74bb52	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-01p9-9600000000-bb5603d491212ffe6546	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-0006-0900000000-930df527315149ed79d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-05mn-6900000000-b1c238c2fcbe981a0166	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-000m-9300000000-eb3327be78139daff8fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Swertiamarin 6V, Positive-QTOF	splash10-00fu-3900000000-68a67413182f1cbdae9d	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2755354

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3515878

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Swertiamarin (HMDB0258644)

MOL for HMDB0258644 (Swertiamarin)

3D MOL for HMDB0258644 (Swertiamarin)

3D SDF for HMDB0258644 (Swertiamarin)

3D-SDF for HMDB0258644 (Swertiamarin)

PDB for HMDB0258644 (Swertiamarin)

3D PDB for HMDB0258644 (Swertiamarin)

SMILES for HMDB0258644 (Swertiamarin)

INCHI for HMDB0258644 (Swertiamarin)

Structure for HMDB0258644 (Swertiamarin)

3D Structure for HMDB0258644 (Swertiamarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra