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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:23:03 UTC

Update Date

2022-03-07 02:56:44 UTC

HMDB ID

HMDB0040799

Secondary Accession Numbers

HMDB40799

Metabolite Identification

Common Name

11-Hydroxytubotaiwine

Description

11-Hydroxytubotaiwine belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. 11-Hydroxytubotaiwine is a very strong basic compound (based on its pKa). 11-Hydroxytubotaiwine is an alkaloid from cultured cells of Aspidosperma quebracho-blanco (quebracho).

Structure

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


  Mrv0541 05061312082D          

 25 29  0  0  0  0            999 V2000
   -0.9739   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -3.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -3.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  2  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
M  END

HMDB0040799
     RDKit          3D
11-Hydroxytubotaiwine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.9833   -2.6598    2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8245    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.5250    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.9600    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.5214   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.4424   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.0997   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.2636   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    0.1580   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0211   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.8864    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5085    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.5182   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.1782   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    2.8602   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    3.8979   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.9811    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.7832    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.5335    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.0836    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.8526    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.8977    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.1814   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.5969    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.4159   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -3.2796    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -2.8496    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -1.6015    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.1660    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -3.5741    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.7749    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.1321    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.1568   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.7485   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.5245   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.3717   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.5052   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -1.4216   -3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8684   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.5389   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    3.5239   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    4.6730   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    4.3814    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    2.7992    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    3.4846    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    2.6728    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    0.5453    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.7586   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.8487    0.3905 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25  3  1  0
 12  4  1  0
 24 18  1  0
 25  7  1  0
 24 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END


  Mrv0541 05061312082D          

 25 29  0  0  0  0            999 V2000
   -0.9739   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -3.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -3.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  2  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040799

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3

> <INCHI_KEY>
ILEBWSZOKJHVSX-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.4162

> <EXACT_MASS>
340.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39757972115942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
0.516058127122604

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.481320451538625

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.155414133582745

> <JCHEM_PKA_STRONGEST_BASIC>
12.63288811802983

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
97.8156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040799
     RDKit          3D
11-Hydroxytubotaiwine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.9833   -2.6598    2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8245    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.5250    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.9600    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.5214   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.4424   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.0997   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.2636   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    0.1580   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0211   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.8864    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5085    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.5182   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.1782   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    2.8602   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    3.8979   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.9811    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.7832    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.5335    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.0836    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.8526    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.8977    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.1814   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.5969    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.4159   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -3.2796    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -2.8496    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -1.6015    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.1660    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -3.5741    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.7749    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.1321    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.1568   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.7485   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.5245   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.3717   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.5052   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -1.4216   -3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8684   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.5389   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    3.5239   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    4.6730   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    4.3814    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    2.7992    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    3.4846    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    2.6728    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    0.5453    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.7586   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.8487    0.3905 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25  3  1  0
 12  4  1  0
 24 18  1  0
 25  7  1  0
 24 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.818  -0.439   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.445  -7.305   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.084  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.053   0.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.583   0.482   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.804  -1.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.601   0.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.383   0.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.383   1.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.980  -2.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.752  -0.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.956  -1.625   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.250  -2.464   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.812  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.510  -2.064   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.682  -3.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.115  -2.475   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.858  -0.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.613  -4.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.257  -0.896   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.467  -3.109   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.120   0.682   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.300  -0.961   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.276  -5.617   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.767  -5.870   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   25                                                            
CONECT    3    1   12                                                       
CONECT    4    5   11                                                       
CONECT    5    4   14                                                       
CONECT    6    8   13                                                       
CONECT    7    9   20                                                       
CONECT    8    6   22                                                       
CONECT    9    7   22                                                       
CONECT   10   11   15                                                       
CONECT   11    4   10   23                                                  
CONECT   12    3   13   18                                                  
CONECT   13    6   12   16                                                  
CONECT   14    5   15   20                                                  
CONECT   15   10   14   21                                                  
CONECT   16   13   17   19                                                  
CONECT   17   16   20   21                                                  
CONECT   18   12   20   22                                                  
CONECT   19   16   24   25                                                  
CONECT   20    7   14   17   18                                             
CONECT   21   15   17                                                       
CONECT   22    8    9   18                                                  
CONECT   23   11                                                            
CONECT   24   19                                                            
CONECT   25    2   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

COMPND    HMDB0040799
HETATM    1  C1  UNL     1      -1.983  -2.660   2.492  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.859  -2.825   1.452  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.620  -1.525   0.790  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.842  -0.960   0.051  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.000  -1.521  -1.320  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.905  -2.442  -1.770  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.409  -2.100  -1.370  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.019  -1.264  -2.382  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.789   0.158  -1.951  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.792   0.021  -0.437  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.286   0.886   0.146  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.558   0.509   0.033  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.573   1.518  -0.082  1.00  0.00           C  
HETATM   14  O1  UNL     1      -3.779   1.178  -0.191  1.00  0.00           O  
HETATM   15  O2  UNL     1      -2.264   2.860  -0.076  1.00  0.00           O  
HETATM   16  C13 UNL     1      -3.211   3.898  -0.185  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.380   1.981   0.745  1.00  0.00           N  
HETATM   18  C14 UNL     1       1.810   1.783   0.663  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.860   2.534   1.142  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.148   2.084   0.975  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.208   2.853   1.465  1.00  0.00           O  
HETATM   22  C17 UNL     1       4.442   0.898   0.341  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.356   0.181  -0.123  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.055   0.597   0.023  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.552  -1.416  -0.116  1.00  0.00           C  
HETATM   26  H1  UNL     1      -1.759  -3.280   3.390  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.969  -2.850   2.059  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.933  -1.602   2.821  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.026  -3.166   1.994  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.265  -3.574   0.746  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.425  -0.775   1.620  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.703  -1.132   0.718  1.00  0.00           H  
HETATM   33  H8  UNL     1      -2.938  -2.157  -1.309  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.224  -0.749  -2.090  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.148  -3.524  -1.606  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.922  -2.372  -2.906  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.090  -1.505  -2.495  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.527  -1.422  -3.357  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.540   0.868  -2.317  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.209   0.539  -2.234  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.174   3.524  -0.549  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.755   4.673  -0.847  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.305   4.381   0.830  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.087   2.799   1.174  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.651   3.485   1.653  1.00  0.00           H  
HETATM   46  H21 UNL     1       5.506   2.673   2.409  1.00  0.00           H  
HETATM   47  H22 UNL     1       5.472   0.545   0.212  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.612  -0.759  -0.625  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.451  -1.849   0.391  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   25   31
CONECT    4    5   12   32
CONECT    5    6   33   34
CONECT    6    7   35   36
CONECT    7    8   25
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   24   25
CONECT   11   12   12   17
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   41   42   43
CONECT   17   18   44
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   22   22
CONECT   21   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   25   49
END

HMDB0040799
     RDKit          3D
11-Hydroxytubotaiwine
 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.9833   -2.6598    2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594   -2.8245    1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.5250    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -0.9600    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -1.5214   -1.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9053   -2.4424   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -2.0997   -1.3695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -1.2636   -2.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    0.1580   -1.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    0.0211   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.8864    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5578    0.5085    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5725    1.5182   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.1782   -0.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    2.8602   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2112    3.8979   -0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    1.9811    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    1.7832    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    2.5335    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    2.0836    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081    2.8526    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    0.8977    0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    0.1814   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0553    0.5969    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -1.4159   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -3.2796    3.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -2.8496    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -1.6015    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -3.1660    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -3.5741    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4246   -0.7749    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -1.1321    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -2.1568   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.7485   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -3.5245   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.3717   -2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897   -1.5052   -2.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270   -1.4216   -3.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.8684   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.5389   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744    3.5239   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7549    4.6730   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    4.3814    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    2.7992    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    3.4846    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060    2.6728    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4724    0.5453    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -0.7586   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -1.8487    0.3905 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  1  0
 25  3  1  0
 12  4  1  0
 24 18  1  0
 25  7  1  0
 24 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  6 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 25 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₃

Average Molecular Weight

340.4162

Monoisotopic Molecular Weight

340.178692644

IUPAC Name

methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

Traditional Name

methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC

InChI Identifier

InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3

InChI Key

ILEBWSZOKJHVSX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040799)

Cellular substructure

Membrane (HMDB: HMDB0040799)

Source

Exogenous

Food

Food (HMDB: HMDB0040799)

Not Available

Nutrient (HMDB: HMDB0040799)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040799)

Emulsifier (HMDB: HMDB0040799)

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
Water Solubility	0.51 g/L	ALOGPS
logP	2.85	ALOGPS
logP	0.52	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	7.16	ChemAxon
pKa (Strongest Basic)	12.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.82 m³·mol⁻¹	ChemAxon
Polarizability	37.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.696	31661259
DarkChem	[M-H]-	177.8	31661259
DeepCCS	[M-2H]-	217.007	30932474
DeepCCS	[M+Na]+	192.297	30932474
AllCCS	[M+H]+	181.3	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.1	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	188.6	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroxytubotaiwine	CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC	4265.4	Standard polar	33892256
11-Hydroxytubotaiwine	CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC	2897.6	Standard non polar	33892256
11-Hydroxytubotaiwine	CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC	3062.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11-Hydroxytubotaiwine,1TMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)NC2=CC(O[Si](C)(C)C)=CC=C24)C13	2926.7	Semi standard non polar	33892256
11-Hydroxytubotaiwine,1TMS,isomer #2	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C)C2=CC(O)=CC=C24)C13	2819.8	Semi standard non polar	33892256
11-Hydroxytubotaiwine,2TMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C24)C13	2865.4	Semi standard non polar	33892256
11-Hydroxytubotaiwine,2TMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C)C2=CC(O[Si](C)(C)C)=CC=C24)C13	2882.0	Standard non polar	33892256
11-Hydroxytubotaiwine,1TBDMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)NC2=CC(O[Si](C)(C)C(C)(C)C)=CC=C24)C13	3126.9	Semi standard non polar	33892256
11-Hydroxytubotaiwine,1TBDMS,isomer #2	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C(C)(C)C)C2=CC(O)=CC=C24)C13	3017.7	Semi standard non polar	33892256
11-Hydroxytubotaiwine,2TBDMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C24)C13	3253.5	Semi standard non polar	33892256
11-Hydroxytubotaiwine,2TBDMS,isomer #1	CCC1C2CCN3CCC4(C(=C2C(=O)OC)N([Si](C)(C)C(C)(C)C)C2=CC(O[Si](C)(C)C(C)(C)C)=CC=C24)C13	3372.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Hydroxytubotaiwine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0400-2169000000-426dc92a36a4349a0442	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Hydroxytubotaiwine GC-MS (1 TMS) - 70eV, Positive	splash10-001j-1019000000-a0cb0c0ddbd64676da93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11-Hydroxytubotaiwine 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 - 11-Hydroxytubotaiwine 10V, Positive-QTOF	splash10-0006-0009000000-6b10e1a580d1efdba6d2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 20V, Positive-QTOF	splash10-0536-0039000000-ad8097ec6e6d6226d076	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 40V, Positive-QTOF	splash10-0gir-0290000000-4da506b083a0d6174149	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 10V, Negative-QTOF	splash10-000i-0019000000-c20cbe31aa7e393ce65d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 20V, Negative-QTOF	splash10-0019-0059000000-791c85e68729835da8be	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 40V, Negative-QTOF	splash10-0ue9-0090000000-5b140cf38f837962a67b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 10V, Negative-QTOF	splash10-052r-0009000000-437d0197c047eb2cc720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 20V, Negative-QTOF	splash10-000i-0009000000-035d42d01b5221877b99	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 40V, Negative-QTOF	splash10-000i-0059000000-72216c1022f0fe4e98a0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 10V, Positive-QTOF	splash10-0006-0009000000-3b43e0643b1819424eeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 20V, Positive-QTOF	splash10-0006-0019000000-2ba77f2622a02ac512a6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-Hydroxytubotaiwine 40V, Positive-QTOF	splash10-00m0-0095000000-01a6f2f8eecca4c6877a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020615

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

131752942

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 11-Hydroxytubotaiwine (HMDB0040799)

MOL for HMDB0040799 (11-Hydroxytubotaiwine)

3D MOL for HMDB0040799 (11-Hydroxytubotaiwine)

3D SDF for HMDB0040799 (11-Hydroxytubotaiwine)

3D-SDF for HMDB0040799 (11-Hydroxytubotaiwine)

PDB for HMDB0040799 (11-Hydroxytubotaiwine)

3D PDB for HMDB0040799 (11-Hydroxytubotaiwine)

SMILES for HMDB0040799 (11-Hydroxytubotaiwine)

INCHI for HMDB0040799 (11-Hydroxytubotaiwine)

Structure for HMDB0040799 (11-Hydroxytubotaiwine)

3D Structure for HMDB0040799 (11-Hydroxytubotaiwine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra