Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:44 UTC

Update Date

2022-03-07 02:52:29 UTC

HMDB ID

HMDB0030257

Secondary Accession Numbers

HMDB30257

Metabolite Identification

Common Name

Erysothiopine

Description

Erysothiopine belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof. Based on a literature review very few articles have been published on Erysothiopine.

Structure

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

  Mrv0541 02241215112D          

 28 31  0  0  0  0            999 V2000
    0.8127   -2.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.4408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0030257
     RDKit          3D
Erysothiopine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6000   -1.1922    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.4381    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.8772    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.9543   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.6747   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.3034   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.5130   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.8558   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    1.8353   -0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.7620    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    2.5933    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    1.1631    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.8334    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.4453    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.8133    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -1.0760   -0.1601 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1137   -1.4073   -1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.2147    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.3538   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    0.1210   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    0.9867   -1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -1.0911   -2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.4514    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.7830    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.1309    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.1690    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.4497   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.1559    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -0.0824    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.5766    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -1.6293    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -0.3729    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.9529    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.4001   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2226   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.6168   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.9386   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    3.7903   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.6949    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    3.1831    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    3.0059   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.6417    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    0.6264    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.2232   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.8809   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -3.0162    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.9316    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.0896    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.1295    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 27  6  1  0
 27  9  1  0
 26 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
M  END

  Mrv0541 02241215112D          

 28 31  0  0  0  0            999 V2000
    0.8127   -2.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0933    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412    0.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    1.4408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    0.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070    2.2432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    2.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    0.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9985    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030257

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)

> <INCHI_KEY>
HNDYDGVKLJMGCM-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14548488501176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxy)sulfonyl]acetic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-0.9734912962804254

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.973499530667356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.634977668269979

> <JCHEM_PKA_STRONGEST_BASIC>
11.47433426961342

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
102.68309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxysulfonyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030257
     RDKit          3D
Erysothiopine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6000   -1.1922    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.4381    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.8772    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.9543   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.6747   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.3034   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.5130   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.8558   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    1.8353   -0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.7620    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    2.5933    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    1.1631    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.8334    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.4453    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.8133    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -1.0760   -0.1601 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1137   -1.4073   -1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.2147    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.3538   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    0.1210   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    0.9867   -1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -1.0911   -2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.4514    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.7830    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.1309    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.1690    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.4497   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.1559    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -0.0824    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.5766    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -1.6293    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -0.3729    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.9529    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.4001   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2226   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.6168   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.9386   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    3.7903   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.6949    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    3.1831    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    3.0059   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.6417    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    0.6264    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.2232   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.8809   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -3.0162    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.9316    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.0896    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.1295    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 27  6  1  0
 27  9  1  0
 26 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.517  -4.187   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.197  -1.171   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.174  -0.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.517  -1.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.720  -0.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.720   1.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.076   1.840   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.435   1.086   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.435  -0.420   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.940  -0.420   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.940  -1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.076  -1.171   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.435  -1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.435  -3.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.076  -4.187   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.720  -3.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.720  -1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.517   1.840   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.174   1.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.197   1.840   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.148  -3.462   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -3.160   2.689   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0      -4.254   1.595   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.560   4.187   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.065   3.784   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.597   2.369   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.940   1.595   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.597   3.919   0.000  0.00  0.00           O+0
CONECT    1   16   21                                                       
CONECT    2    3                                                            
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   13                                                       
CONECT   12    5    9   13   17                                             
CONECT   13   11   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17   12   16                                                       
CONECT   18    6   19                                                       
CONECT   19    3   18   20                                                  
CONECT   20   19   22                                                       
CONECT   21    1                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22   26                                                       
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0030257
HETATM    1  C1  UNL     1      -5.600  -1.192   2.282  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.250  -1.438   2.027  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.864  -0.877   0.812  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.490  -1.954  -0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.699  -1.675  -1.135  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.253  -0.303  -1.290  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.068   0.513  -2.335  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.579   1.856  -1.836  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.069   1.835  -0.468  1.00  0.00           N  
HETATM   10  C8  UNL     1      -1.377   2.762   0.345  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.110   2.593   0.322  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.460   1.163   0.408  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.813   0.833   0.675  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.250  -0.445   0.772  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.562  -0.813   1.032  1.00  0.00           O  
HETATM   16  S1  UNL     1       4.718  -1.076  -0.160  1.00  0.00           S  
HETATM   17  O3  UNL     1       4.114  -1.407  -1.492  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.608  -2.215   0.272  1.00  0.00           O  
HETATM   19  C13 UNL     1       5.763   0.354  -0.369  1.00  0.00           C  
HETATM   20  C14 UNL     1       6.781   0.121  -1.418  1.00  0.00           C  
HETATM   21  O5  UNL     1       7.629   0.987  -1.741  1.00  0.00           O  
HETATM   22  O6  UNL     1       6.797  -1.091  -2.065  1.00  0.00           O  
HETATM   23  C15 UNL     1       1.327  -1.451   0.602  1.00  0.00           C  
HETATM   24  O7  UNL     1       1.711  -2.783   0.690  1.00  0.00           O  
HETATM   25  C16 UNL     1       0.017  -1.131   0.343  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.455   0.169   0.239  1.00  0.00           C  
HETATM   27  C18 UNL     1      -1.881   0.450  -0.040  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.813   0.156   1.071  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.714  -0.082   2.312  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.913  -1.577   3.262  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.253  -1.629   1.516  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.776  -0.373   0.373  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.850  -2.953   0.060  1.00  0.00           H  
HETATM   34  H6  UNL     1      -2.373  -2.400  -1.870  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.247   0.223  -3.347  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.082   2.617  -2.465  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.501   1.939  -1.942  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.681   3.790  -0.015  1.00  0.00           H  
HETATM   39  H11 UNL     1      -1.702   2.695   1.425  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.573   3.183   1.153  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.568   3.006  -0.618  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.497   1.642   0.800  1.00  0.00           H  
HETATM   43  H15 UNL     1       6.276   0.626   0.567  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.141   1.223  -0.681  1.00  0.00           H  
HETATM   45  H17 UNL     1       7.360  -1.881  -1.841  1.00  0.00           H  
HETATM   46  H18 UNL     1       2.683  -3.016   0.881  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.665  -1.932   0.218  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.364   1.090   1.394  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.237  -0.130   2.001  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   28   32
CONECT    4    5    5   33
CONECT    5    6   34
CONECT    6    7    7   27
CONECT    7    8   35
CONECT    8    9   36   37
CONECT    9   10   27
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   13   26
CONECT   13   14   42
CONECT   14   15   23   23
CONECT   15   16
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   20   43   44
CONECT   20   21   21   22
CONECT   22   45
CONECT   23   24   25
CONECT   24   46
CONECT   25   26   26   47
CONECT   26   27
CONECT   27   28
CONECT   28   48   49
END

HMDB0030257
     RDKit          3D
Erysothiopine
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.6000   -1.1922    2.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2498   -1.4381    2.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635   -0.8772    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901   -1.9543   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6994   -1.6747   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.3034   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681    0.5130   -2.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788    1.8558   -1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    1.8353   -0.4681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    2.7620    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    2.5933    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601    1.1631    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.8334    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -0.4453    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.8133    1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7177   -1.0760   -0.1601 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.1137   -1.4073   -1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.2147    0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7631    0.3538   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7806    0.1210   -1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    0.9867   -1.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7965   -1.0911   -2.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266   -1.4514    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114   -2.7830    0.6896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -1.1309    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552    0.1690    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    0.4497   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    0.1559    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7143   -0.0824    2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9126   -1.5766    3.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2526   -1.6293    1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -0.3729    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.9529    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -2.4001   -1.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465    0.2226   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    2.6168   -2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    1.9386   -1.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    3.7903   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    2.6949    1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    3.1831    1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680    3.0059   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4973    1.6417    0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2758    0.6264    0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.2232   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598   -1.8809   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -3.0162    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.9316    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.0896    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -0.1295    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28  3  1  0
 27  6  1  0
 27  9  1  0
 26 12  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 19 43  1  0
 19 44  1  0
 22 45  1  0
 24 46  1  0
 25 47  1  0
 28 48  1  0
 28 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-5-yl}oxy)sulfonyl]acetate	HMDB
2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-5-yl}oxy)sulphonyl]acetate	HMDB
2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaen-5-yl}oxy)sulphonyl]acetic acid	HMDB

Chemical Formula

C₁₉H₂₁NO₇S

Average Molecular Weight

407.438

Monoisotopic Molecular Weight

407.103872721

IUPAC Name

2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxy)sulfonyl]acetic acid

Traditional Name

({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxysulfonyl)acetic acid

CAS Registry Number

Not Available

SMILES

COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1

InChI Identifier

InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)

InChI Key

HNDYDGVKLJMGCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as erythrinanes. These are erythrina alkaloids possessing either a 6-5-6-6-membered indoloisoquinoline core or a derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Erythrina alkaloids

Sub Class

Erythrinanes

Direct Parent

Erythrinanes

Alternative Parents

Substituents

Erythrinane skeleton
Tetrahydroisoquinoline
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Sulfonic acid ester
Organosulfonic acid ester
Benzenoid
Pyrroline
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Amino acid
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Organosulfur compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030257)
Cytoplasm (HMDB: HMDB0030257)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030257)

Source

Endogenous

Endogenous (HMDB: HMDB0030257)

Plant

Plant (HMDB: HMDB0030257)

Exogenous

Food

Food (HMDB: HMDB0030257)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030257)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	168 - 169 °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	0.23 g/L	ALOGPS
logP	1.88	ALOGPS
logP	-0.97	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.63	ChemAxon
pKa (Strongest Basic)	11.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.68 m³·mol⁻¹	ChemAxon
Polarizability	40.15 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	195.348	31661259
DarkChem	[M-H]-	191.074	31661259
DeepCCS	[M-2H]-	229.473	30932474
DeepCCS	[M+Na]+	204.702	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	190.5	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	190.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erysothiopine	COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1	5690.9	Standard polar	33892256
Erysothiopine	COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1	3018.5	Standard non polar	33892256
Erysothiopine	COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1	3442.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Erysothiopine,1TMS,isomer #1	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O)=C(O[Si](C)(C)C)C=C4C23C1	3462.3	Semi standard non polar	33892256
Erysothiopine,1TMS,isomer #2	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O[Si](C)(C)C)=C(O)C=C4C23C1	3417.0	Semi standard non polar	33892256
Erysothiopine,2TMS,isomer #1	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4C23C1	3417.6	Semi standard non polar	33892256
Erysothiopine,1TBDMS,isomer #1	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C=C4C23C1	3692.8	Semi standard non polar	33892256
Erysothiopine,1TBDMS,isomer #2	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(O)C=C4C23C1	3647.0	Semi standard non polar	33892256
Erysothiopine,2TBDMS,isomer #1	COC1C=CC2=CCN3CCC4=CC(OS(=O)(=O)CC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4C23C1	3856.5	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 - Erysothiopine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-4059000000-3c0f1617c44ae4954f08	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erysothiopine GC-MS (2 TMS) - 70eV, Positive	splash10-0079-8103960000-80728eb4ff8e9c06f255	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erysothiopine 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 - Erysothiopine 10V, Positive-QTOF	splash10-0a4i-0107900000-82340947ae0fa5e743b8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 20V, Positive-QTOF	splash10-03di-1119000000-b68bfad9d9fd1c90b582	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 40V, Positive-QTOF	splash10-0ul3-1219000000-302b0057a3f58989ba4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 10V, Negative-QTOF	splash10-0a4i-0007900000-5edb49ac9dc3890ff276	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 20V, Negative-QTOF	splash10-06ur-3169200000-83c3fd1d29e0e6c90871	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 40V, Negative-QTOF	splash10-00di-4911000000-78b414b0acf27357a7c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 10V, Negative-QTOF	splash10-0bt9-5308900000-53a5e35833603f223f4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 20V, Negative-QTOF	splash10-0006-9205200000-817a1fb1459ad1bdb74c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 40V, Negative-QTOF	splash10-0f96-8379300000-9a06d9d94959fc2063e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 10V, Positive-QTOF	splash10-0a4j-0058900000-ba8cde45daedec2eaae3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 20V, Positive-QTOF	splash10-0udi-0091100000-92862523b8ab3504ba84	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erysothiopine 40V, Positive-QTOF	splash10-0udi-3291000000-e14e5fa9a61aa4293455	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB002081

KNApSAcK ID

Not Available

Chemspider ID

35013167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750988

PDB ID

Not Available

ChEBI ID

168539

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 Erysothiopine (HMDB0030257)

MOL for HMDB0030257 (Erysothiopine)

3D MOL for HMDB0030257 (Erysothiopine)

3D SDF for HMDB0030257 (Erysothiopine)

3D-SDF for HMDB0030257 (Erysothiopine)

PDB for HMDB0030257 (Erysothiopine)

3D PDB for HMDB0030257 (Erysothiopine)

SMILES for HMDB0030257 (Erysothiopine)

INCHI for HMDB0030257 (Erysothiopine)

Structure for HMDB0030257 (Erysothiopine)

3D Structure for HMDB0030257 (Erysothiopine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra