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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:46:57 UTC

Update Date

2021-09-26 22:50:38 UTC

HMDB ID

HMDB0243531

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(+)-Bicuculline

Description

10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-12-one belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. 10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1(9),2(6),7-trien-12-one is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (+)-bicuculline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (+)-Bicuculline 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


  Mrv1533004191521102D          

 27 32  0  0  0  0            999 V2000
    3.2872   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.2902    0.0000 C   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  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END

HMDB0243531
     RDKit          3D
(+)-Bicuculline
 44 49  0  0  0  0  0  0  0  0999 V2000
   -0.5098   -3.1653    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.3133    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.8342    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.9361   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.5148   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.3887   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.7363   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    2.1871   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2645    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -0.0813    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -1.0572    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.4151   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.2661    0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -1.6616    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -2.0288    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.4322    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.3199   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.7366   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.7026   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.5921   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.5276    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.6364    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.9402    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    2.3805   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    3.5666   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    4.0008   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    2.8279   -1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -2.6410    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.7543    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -3.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -3.7347    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -3.2316   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -2.0377    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.1706   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    0.0273   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6897    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.6606    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.0255   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.8611   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    2.5382   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.8695    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    2.6560    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    4.8031   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    4.3239    0.0989 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 11  2  1  0
 17 12  1  0
 24 20  1  0
 10  5  1  0
 21 16  1  0
 27  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
M  END


  Mrv1533004191521102D          

 27 32  0  0  0  0            999 V2000
    3.2872   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   -1.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895   -2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1487   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7373    0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5658    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464   -0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441   -0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    1.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5406    1.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4011   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.2902    0.0000 C   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  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243531

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=CC3=C(OCO3)C=C2C1C1OC(=O)C2=C3OCOC3=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3

> <INCHI_KEY>
IYGYMKDQCDOMRE-UHFFFAOYSA-N

> <FORMULA>
C20H17NO6

> <MOLECULAR_WEIGHT>
367.357

> <EXACT_MASS>
367.105587271

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.22676023616672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-trien-12-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.6769573026666666

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.960023212223764

> <JCHEM_PKA_STRONGEST_BASIC>
7.259545584021638

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
93.45340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-trien-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243531
     RDKit          3D
(+)-Bicuculline
 44 49  0  0  0  0  0  0  0  0999 V2000
   -0.5098   -3.1653    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.3133    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.8342    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.9361   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.5148   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.3887   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.7363   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    2.1871   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2645    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -0.0813    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -1.0572    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.4151   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.2661    0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -1.6616    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -2.0288    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.4322    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.3199   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.7366   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.7026   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.5921   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.5276    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.6364    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.9402    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    2.3805   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    3.5666   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    4.0008   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    2.8279   -1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -2.6410    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.7543    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -3.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -3.7347    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -3.2316   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -2.0377    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.1706   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    0.0273   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6897    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.6606    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.0255   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.8611   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    2.5382   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.8695    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    2.6560    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    4.8031   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    4.3239    0.0989 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 11  2  1  0
 17 12  1  0
 24 20  1  0
 10  5  1  0
 21 16  1  0
 27  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  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  C   UNK     0       6.136  -3.234   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.671  -2.758   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.527  -3.789   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.062  -3.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.742  -1.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.278  -1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.043   0.176   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.376   0.946   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.056   2.452   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.475   2.613   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.102   1.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.566   0.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.887  -0.776   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.351  -1.252   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.496  -0.222   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   1.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.742   1.936   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.062   3.443   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.772   0.792   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.312   0.792   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.342   1.936   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.749   1.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.588  -0.222   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.082  -0.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.312  -1.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.772  -1.875   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.002  -0.542   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   15   19                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   64    0
END

COMPND    HMDB0243531
HETATM    1  C1  UNL     1      -0.510  -3.165   2.001  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.133  -2.313   1.073  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.937  -2.834   0.065  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.924  -1.936  -0.549  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.551  -0.515  -0.405  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.463   0.389  -0.949  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.214   1.736  -0.852  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.062   2.187  -0.217  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.169   1.265   0.316  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.407  -0.081   0.225  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.487  -1.057   0.790  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.717  -1.415  -0.065  1.00  0.00           C  
HETATM   13  O1  UNL     1       1.490  -2.266   0.763  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.686  -1.662   1.014  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.637  -2.029   1.771  1.00  0.00           O  
HETATM   16  C13 UNL     1       2.737  -0.432   0.232  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.564  -0.320  -0.470  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.413   0.737  -1.325  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.415   1.703  -1.498  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.587   1.592  -0.793  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.731   0.528   0.061  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.974   0.636   0.643  1.00  0.00           O  
HETATM   23  C19 UNL     1       5.461   1.940   0.361  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.719   2.381  -0.765  1.00  0.00           O  
HETATM   25  O5  UNL     1      -2.117   3.567  -0.292  1.00  0.00           O  
HETATM   26  C20 UNL     1      -3.375   4.001  -0.777  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.943   2.828  -1.298  1.00  0.00           O  
HETATM   28  H1  UNL     1       0.196  -2.641   2.662  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.236  -3.754   2.638  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.061  -3.975   1.458  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.482  -3.735   0.498  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.272  -3.232  -0.761  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.881  -2.038   0.056  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.145  -2.171  -1.622  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.357   0.027  -1.441  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.290   1.690   0.801  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.092  -0.661   1.748  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.323  -2.025  -0.915  1.00  0.00           H  
HETATM   39  H12 UNL     1       0.512   0.861  -1.916  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.276   2.538  -2.183  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.535   1.870   0.177  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.272   2.656   1.173  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.275   4.803  -1.533  1.00  0.00           H  
HETATM   44  H17 UNL     1      -3.986   4.324   0.099  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   11
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6   10
CONECT    6    7   35
CONECT    7    8    8   27
CONECT    8    9   25
CONECT    9   10   10   36
CONECT   10   11
CONECT   11   12   37
CONECT   12   13   17   38
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   17   17   21
CONECT   17   18
CONECT   18   19   19   39
CONECT   19   20   40
CONECT   20   21   21   24
CONECT   21   22
CONECT   22   23
CONECT   23   24   41   42
CONECT   25   26
CONECT   26   27   43   44
END

HMDB0243531
     RDKit          3D
(+)-Bicuculline
 44 49  0  0  0  0  0  0  0  0999 V2000
   -0.5098   -3.1653    2.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -2.3133    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372   -2.8342    0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.9361   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.5148   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.3887   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    1.7363   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616    2.1871   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691    1.2645    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071   -0.0813    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -1.0572    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174   -1.4151   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -2.2661    0.7627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -1.6616    1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   -2.0288    1.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.4322    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.3199   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    0.7366   -1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4147    1.7026   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.5921   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    0.5276    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.6364    0.6432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613    1.9402    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    2.3805   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    3.5666   -0.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    4.0008   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    2.8279   -1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -2.6410    2.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -3.7543    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -3.9747    1.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816   -3.7347    0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -3.2316   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -2.0377    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.1706   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568    0.0273   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    1.6897    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -0.6606    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -2.0255   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    0.8611   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    2.5382   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349    1.8695    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    2.6560    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    4.8031   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9861    4.3239    0.0989 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  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  8 25  1  0
 25 26  1  0
 26 27  1  0
 11  2  1  0
 17 12  1  0
 24 20  1  0
 10  5  1  0
 21 16  1  0
 27  7  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  9 36  1  0
 11 37  1  0
 12 38  1  0
 18 39  1  0
 19 40  1  0
 23 41  1  0
 23 42  1  0
 26 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₇NO₆

Average Molecular Weight

367.357

Monoisotopic Molecular Weight

367.105587271

IUPAC Name

10-{6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-trien-12-one

Traditional Name

10-{6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,5,11-trioxatricyclo[7.3.0.0²,⁶]dodeca-1,6,8-trien-12-one

CAS Registry Number

Not Available

SMILES

CN1CCC2=CC3=C(OCO3)C=C2C1C1OC(=O)C2=C3OCOC3=CC=C12

InChI Identifier

InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3

InChI Key

IYGYMKDQCDOMRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Phthalide isoquinolines

Sub Class

Not Available

Direct Parent

Phthalide isoquinolines

Alternative Parents

Substituents

Phthalide isoquinoline
Benzofuranone
Phthalide
Isobenzofuranone
Tetrahydroisoquinoline
Benzodioxole
Isocoumaran
Aralkylamine
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Azacycle
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Organelle

Endoplasmic reticulum (HMDB: HMDB0243531)
golgi apparatus (HMDB: HMDB0243531)

Tissue substructure

Nerve (HMDB: HMDB0243531)

Process

Naturally occurring process

Biological process

Biochemical pathway

Protein pathway

Proteasome (HMDB: HMDB0243531)

Disease pathway

Anticonvulsants (HMDB: HMDB0243531)

Long-term depression (HMDB: HMDB0243531)

Signaling pathway

Apoptosis (HMDB: HMDB0243531)

Metabolic pathway

Metabolic Pathways (HMDB: HMDB0243531)
Glycerolipid Metabolism (HMDB: HMDB0243531)

Physiological pathway

Long-term potentiation (HMDB: HMDB0243531)
Circadian rhythm (HMDB: HMDB0243531)
Renin-angiotensin system (HMDB: HMDB0243531)
Gastric acid secretion (HMDB: HMDB0243531)
GABAergic synapse (HMDB: HMDB0243531)

Cellular process

Apoptosis (HMDB: HMDB0243531)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

agrochemical (HMDB: HMDB0243531)
central nervous system stimulant (HMDB: HMDB0243531)
GABA antagonist (HMDB: HMDB0243531)

Biological role

neurotoxin (HMDB: HMDB0243531)
GABA antagonist (HMDB: HMDB0243531)
GABA-gated chloride channel antagonist (HMDB: HMDB0243531)

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	1.76	ALOGPS
logP	2.68	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	7.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.45 m³·mol⁻¹	ChemAxon
Polarizability	37.23 Å³	ChemAxon
Number of Rings	6	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
DeepCCS	[M-2H]-	213.825	30932474
DeepCCS	[M+Na]+	189.052	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.2	32859911
AllCCS	[M+Na]+	188.9	32859911
AllCCS	[M-H]-	182.6	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	180.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(+)-Bicuculline	CN1CCC2=CC3=C(OCO3)C=C2C1C1OC(=O)C2=C3OCOC3=CC=C12	4391.6	Standard polar	33892256
(+)-Bicuculline	CN1CCC2=CC3=C(OCO3)C=C2C1C1OC(=O)C2=C3OCOC3=CC=C12	2966.7	Standard non polar	33892256
(+)-Bicuculline	CN1CCC2=CC3=C(OCO3)C=C2C1C1OC(=O)C2=C3OCOC3=CC=C12	3129.3	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 - (+)-Bicuculline GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-1900000000-490548d0b874a1168301	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (+)-Bicuculline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Bicuculline 15V, Positive-QTOF	splash10-066r-0009000000-26fcc3399c1ce24945e6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Bicuculline 10V, Positive-QTOF	splash10-014i-0009000000-d447900627f81e45ce08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Bicuculline 20V, Positive-QTOF	splash10-0a4i-0029000000-f8cf58e7a0f5d7458535	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (+)-Bicuculline 30V, Positive-QTOF	splash10-004j-0091000000-95c418164c280b02210c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 10V, Positive-QTOF	splash10-014i-0009000000-fe0569159b6b1cd8e131	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 20V, Positive-QTOF	splash10-000i-0109000000-740135b5a13e3f6038e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 40V, Positive-QTOF	splash10-0fmu-0559000000-9a1af5c51cf170f68320	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 10V, Negative-QTOF	splash10-014i-0009000000-9522821f93c8d5262831	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 20V, Negative-QTOF	splash10-014i-0009000000-f7bb421afdc22bd7ff25	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (+)-Bicuculline 40V, Negative-QTOF	splash10-0w99-0409000000-e02ebd243d034ce59a7a	2021-10-12	Wishart Lab	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

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

2376

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 (+)-Bicuculline (HMDB0243531)

MOL for HMDB0243531 ((+)-Bicuculline)

3D MOL for HMDB0243531 ((+)-Bicuculline)

3D SDF for HMDB0243531 ((+)-Bicuculline)

3D-SDF for HMDB0243531 ((+)-Bicuculline)

PDB for HMDB0243531 ((+)-Bicuculline)

3D PDB for HMDB0243531 ((+)-Bicuculline)

SMILES for HMDB0243531 ((+)-Bicuculline)

INCHI for HMDB0243531 ((+)-Bicuculline)

Structure for HMDB0243531 ((+)-Bicuculline)

3D Structure for HMDB0243531 ((+)-Bicuculline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra