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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:21:50 UTC

Update Date

2021-09-26 23:06:54 UTC

HMDB ID

HMDB0253590

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin

Description

2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin, also known as IS 35 or IZ(35), belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton. Based on a literature review very few articles have been published on 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3-dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6h-dibenzo(a,g)chinolysin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin 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

  Mrv1652309112114222D          

 26 29  0  0  0  0            999 V2000
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    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  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0253590
     RDKit          3D
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chino...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9904    3.7388   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3884   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.4371   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.7122   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.7698   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.5240    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8618    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.1561    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -2.6808    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1308    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -0.1671    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -0.5435   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6526    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.2456   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -2.2717   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.1264    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.8483    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.7358    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.5131   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6482   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5905   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.8229   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    1.4735   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.2251   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0198    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0980   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    4.2560    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    4.1741   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    3.8561   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.7345   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -3.6460    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.9697    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.9289    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428   -1.0289   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    0.3937   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.1970   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -1.7727    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.5322   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -2.1519   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -3.2804   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -2.0483    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.9846    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.5896    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.1218   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    3.6375   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.3260   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0929    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    2.0588   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.1933   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 10  3  1  0
 25 14  1  0
 26  5  1  0
 24 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

  Mrv1652309112114222D          

 26 29  0  0  0  0            999 V2000
    3.4767   -2.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2066   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1265   -1.1368    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  2  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 20  1  0  0  0  0
 14 21  1  0  0  0  0
 13 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253590

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C(OC)=C2CN3CCC4=CC(O)=C(O)C=C4C3CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO5/c1-24-18-8-12-6-15-13-9-17(23)16(22)7-11(13)4-5-21(15)10-14(12)19(25-2)20(18)26-3/h7-9,15,22-23H,4-6,10H2,1-3H3

> <INCHI_KEY>
UQXJJQQSFYDYDW-UHFFFAOYSA-N

> <FORMULA>
C20H23NO5

> <MOLECULAR_WEIGHT>
357.406

> <EXACT_MASS>
357.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.02326138126546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-10,11-diol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.6985153426666666

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.823101136986253

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.404468746123634

> <JCHEM_PKA_STRONGEST_BASIC>
4.8318805608646676

> <JCHEM_POLAR_SURFACE_AREA>
71.39000000000001

> <JCHEM_REFRACTIVITY>
98.85409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-10,11-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253590
     RDKit          3D
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chino...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9904    3.7388   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3884   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.4371   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.7122   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.7698   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.5240    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8618    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.1561    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -2.6808    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1308    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -0.1671    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -0.5435   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6526    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.2456   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -2.2717   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.1264    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.8483    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.7358    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.5131   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6482   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5905   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.8229   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    1.4735   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.2251   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0198    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0980   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    4.2560    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    4.1741   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    3.8561   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.7345   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -3.6460    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.9697    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.9289    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428   -1.0289   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    0.3937   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.1970   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -1.7727    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.5322   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -2.1519   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -3.2804   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -2.0483    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.9846    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.5896    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.1218   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    3.6375   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.3260   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0929    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    2.0588   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.1933   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 10  3  1  0
 25 14  1  0
 26  5  1  0
 24 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       6.490  -5.323   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.986  -3.868   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      11.531   0.497   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.067  -4.450   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      18.084  -2.122   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002   2.534   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.978  -0.958   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.969  -2.122   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18    6   20                                                  
CONECT   20   19    3                                                       
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    5   24                                                       
CONECT   24   23                                                            
CONECT   25    4   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0253590
HETATM    1  C1  UNL     1      -3.990   3.739  -0.379  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.194   2.388  -0.085  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.189   1.437  -0.043  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.864   1.712  -0.287  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.869   0.770  -0.246  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.218  -0.524   0.058  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.556  -0.862   0.316  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.920  -2.156   0.622  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.968  -2.681   1.929  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.510   0.131   0.259  1.00  0.00           C  
HETATM   11  O3  UNL     1      -4.853  -0.167   0.510  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.630  -0.543  -0.624  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.250  -1.653   0.140  1.00  0.00           C  
HETATM   14  N1  UNL     1       0.940  -1.246  -0.594  1.00  0.00           N  
HETATM   15  C11 UNL     1       1.934  -2.272  -0.638  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.967  -2.126   0.492  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.674  -0.848   0.160  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.024  -0.736   0.103  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.544   0.513  -0.226  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.920   0.648  -0.290  1.00  0.00           O  
HETATM   21  C16 UNL     1       4.723   1.590  -0.482  1.00  0.00           C  
HETATM   22  O5  UNL     1       5.290   2.823  -0.807  1.00  0.00           O  
HETATM   23  C17 UNL     1       3.341   1.473  -0.422  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.837   0.225  -0.094  1.00  0.00           C  
HETATM   25  C19 UNL     1       1.390  -0.020   0.007  1.00  0.00           C  
HETATM   26  C20 UNL     1       0.551   1.098  -0.514  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.700   4.256   0.571  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.936   4.174  -0.797  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.174   3.856  -1.095  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.566   2.734  -0.530  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.526  -3.646   1.866  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.443  -1.970   2.620  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.921  -2.929   2.216  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.543  -1.029  -0.263  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.844   0.394  -1.206  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.062  -1.197  -1.292  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.008  -1.773   1.202  1.00  0.00           H  
HETATM   38  H12 UNL     1      -0.731  -2.532  -0.288  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.516  -2.152  -1.577  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.484  -3.280  -0.634  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.409  -2.048   1.444  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.646  -2.985   0.434  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.646  -1.590   0.306  1.00  0.00           H  
HETATM   44  H18 UNL     1       7.538  -0.122  -0.108  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.743   3.637  -1.003  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.709   2.326  -0.626  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.172  -0.093   1.116  1.00  0.00           H  
HETATM   48  H22 UNL     1       0.807   2.059  -0.017  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.646   1.193  -1.626  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   10
CONECT    4    5   30
CONECT    5    6    6   26
CONECT    6    7   13
CONECT    7    8   10   10
CONECT    8    9
CONECT    9   31   32   33
CONECT   10   11
CONECT   11   12
CONECT   12   34   35   36
CONECT   13   14   37   38
CONECT   14   15   25
CONECT   15   16   39   40
CONECT   16   17   41   42
CONECT   17   18   18   24
CONECT   18   19   43
CONECT   19   20   21   21
CONECT   20   44
CONECT   21   22   23
CONECT   22   45
CONECT   23   24   24   46
CONECT   24   25
CONECT   25   26   47
CONECT   26   48   49
END

HMDB0253590
     RDKit          3D
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chino...
 49 52  0  0  0  0  0  0  0  0999 V2000
   -3.9904    3.7388   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940    2.3884   -0.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    1.4371   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    1.7122   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    0.7698   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2176   -0.5240    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.8618    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.1561    0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675   -2.6808    1.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.1308    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531   -0.1671    0.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6296   -0.5435   -0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2496   -1.6526    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -1.2456   -0.5937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -2.2717   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -2.1264    0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738   -0.8483    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -0.7358    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    0.5131   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198    0.6482   -0.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    1.5905   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.8229   -0.8074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    1.4735   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    0.2251   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.0198    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0980   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    4.2560    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    4.1741   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    3.8561   -1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662    2.7345   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -3.6460    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433   -1.9697    2.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9213   -2.9289    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5428   -1.0289   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441    0.3937   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.1970   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -1.7727    1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.5322   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -2.1519   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843   -3.2804   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -2.0483    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.9846    0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458   -1.5896    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.1218   -0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7431    3.6375   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.3260   -0.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.0929    1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    2.0588   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6459    1.1933   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 10  3  1  0
 25 14  1  0
 26  5  1  0
 24 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 25 47  1  0
 26 48  1  0
 26 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
IS 35	HMDB
IS 35 hydrochloride	HMDB
IS 35, (+-)-isomer	HMDB
IZ 35	HMDB
IZ(35)	HMDB
IZ-35	HMDB
IS-35	MeSH

Chemical Formula

C₂₀H₂₃NO₅

Average Molecular Weight

357.406

Monoisotopic Molecular Weight

357.157622845

IUPAC Name

2,3,4-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-10,11-diol

Traditional Name

2,3,4-trimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-10,11-diol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(OC)=C2CN3CCC4=CC(O)=C(O)C=C4C3CC2=C1

InChI Identifier

InChI=1S/C20H23NO5/c1-24-18-8-12-6-15-13-9-17(23)16(22)7-11(13)4-5-21(15)10-14(12)19(25-2)20(18)26-3/h7-9,15,22-23H,4-6,10H2,1-3H3

InChI Key

UQXJJQQSFYDYDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as protoberberine alkaloids and derivatives. These are alkaloids with a structure based on a protoberberine moiety, which consists of a 5,6-dihydrodibenzene moiety fused to a quinolizinium and forming 5,6-Dihydrodibenzo(a,g)quinolizinium skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Protoberberine alkaloids and derivatives

Sub Class

Not Available

Direct Parent

Protoberberine alkaloids and derivatives

Alternative Parents

Substituents

Tetrahydroprotoberberine skeleton
Protoberberine skeleton
Tetrahydroisoquinoline
Anisole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.49	ALOGPS
logP	2.7	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	4.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	98.85 m³·mol⁻¹	ChemAxon
Polarizability	39.02 Å³	ChemAxon
Number of Rings	4	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+H]+	189.174	30932474
DeepCCS	[M-H]-	186.816	30932474
DeepCCS	[M-2H]-	220.989	30932474
DeepCCS	[M+Na]+	196.216	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.0	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	191.2	32859911
AllCCS	[M+Na-2H]-	191.0	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin	COC1=C(OC)C(OC)=C2CN3CCC4=CC(O)=C(O)C=C4C3CC2=C1	4204.3	Standard polar	33892256
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin	COC1=C(OC)C(OC)=C2CN3CCC4=CC(O)=C(O)C=C4C3CC2=C1	3031.5	Standard non polar	33892256
2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin	COC1=C(OC)C(OC)=C2CN3CCC4=CC(O)=C(O)C=C4C3CC2=C1	3378.2	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 - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01rf-0719000000-1cdcb42ebd6d1302c092	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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

119128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135221

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 2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin (HMDB0253590)

MOL for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

3D MOL for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

3D SDF for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

3D-SDF for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

PDB for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

3D PDB for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

SMILES for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

INCHI for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

Structure for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

3D Structure for HMDB0253590 (2,3-Dihydroxy-9,10,11-trimethoxy-5,8,13,13a-tetrahydroxy-6H-dibenzo(a,g)chinolysin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra