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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:47:56 UTC

Update Date

2022-03-07 02:53:14 UTC

HMDB ID

HMDB0032114

Secondary Accession Numbers

HMDB32114

Metabolite Identification

Common Name

Bis(5-hydroxynoracronycine)

Description

Bis(5-hydroxynoracronycine) belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone. Based on a literature review very few articles have been published on Bis(5-hydroxynoracronycine).

Structure

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


  Mrv0541 02241220352D          

 48 55  0  0  0  0            999 V2000
   -1.8777   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -3.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    3.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    3.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2254   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 23  1  0  0  0  0
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 25 31  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  1  0  0  0  0
 30 46  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 44  1  0  0  0  0
 35 36  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  2  0  0  0  0
 38 45  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 41 48  1  0  0  0  0
M  END

HMDB0032114
     RDKit          3D
Bis(5-hydroxynoracronycine)
 82 89  0  0  0  0  0  0  0  0999 V2000
    5.1011    0.6874   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    1.2247    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.1366    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    2.8439    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    2.6109    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.7958    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    4.0746    3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.3841    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.4277    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    1.8167    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.0875    3.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.9123    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.2530    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.4926    2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.6898    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.4637    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.9348   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.7586    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -4.7809    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -4.4857    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9248    2.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.8024    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -1.4165    2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -0.2721    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    0.1142    2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.4897    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    1.6222    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.9285    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    2.3799   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    3.5226   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6739    2.7193   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.4162   -2.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5044    0.8276   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1342    0.1305   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0243   -3.1382   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47 81  1  0
 47 82  1  0
M  END


  Mrv0541 02241220352D          

 48 55  0  0  0  0            999 V2000
   -1.8777   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -2.1177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0032114

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

> <INCHI_KEY>
PIZIMOGOEZLCMG-UHFFFAOYSA-N

> <FORMULA>
C38H34N2O8

> <MOLECULAR_WEIGHT>
646.6852

> <EXACT_MASS>
646.231516074

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
67.4388223175404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.703786723666666

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.284903248840935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.789507675429325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.345446581627736

> <JCHEM_POLAR_SURFACE_AREA>
140

> <JCHEM_REFRACTIVITY>
182.2502

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032114
     RDKit          3D
Bis(5-hydroxynoracronycine)
 82 89  0  0  0  0  0  0  0  0999 V2000
    5.1011    0.6874   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2355    2.1366    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7443    4.0746    3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.3841    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0405    1.8167    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.0875    3.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9606   -1.8636   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 82  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.505  -1.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.505  -3.183   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.173  -3.953   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.843  -3.183   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.843  -1.643   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.173  -0.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.840  -0.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.175  -1.643   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.175  -3.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.840  -3.953   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.489  -3.953   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.819  -3.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.819  -1.643   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.489  -0.875   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.489  -5.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.819  -6.258   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.146  -5.491   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.146  -3.953   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.173  -5.493   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.840  -5.493   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.489   0.665   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.173   0.665   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.635  -5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.481  -6.261   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.965   3.953   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.965   2.413   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.633   1.643   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.697   2.413   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.697   3.953   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.633   4.721   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.300   4.723   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.635   3.953   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.635   2.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.300   1.643   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.029   1.643   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.359   2.413   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.359   3.953   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.029   4.721   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.029   0.105   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.359  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.686   0.105   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.686   1.643   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.633   0.103   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.300   0.103   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.029   6.261   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.633   6.261   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.175   0.503   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.021  -0.665   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3   10                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6   14                                                  
CONECT    6    1    5   22                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   20                                                  
CONECT   11    4   12   15                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   39                                                  
CONECT   14    5   13   21                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23   24                                             
CONECT   18   12   17                                                       
CONECT   19    3                                                            
CONECT   20   10                                                            
CONECT   21   14                                                            
CONECT   22    6                                                            
CONECT   23   17                                                            
CONECT   24   17                                                            
CONECT   25   26   30   31                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   43                                                  
CONECT   28   27   29   35                                                  
CONECT   29   28   30   38                                                  
CONECT   30   25   29   46                                                  
CONECT   31   25   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   26   33   44                                                  
CONECT   35   28   36   39                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   29   37   45                                                  
CONECT   39   13   35   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47   48                                             
CONECT   42   36   41                                                       
CONECT   43   27                                                            
CONECT   44   34                                                            
CONECT   45   38                                                            
CONECT   46   30                                                            
CONECT   47   41                                                            
CONECT   48   41                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

COMPND    HMDB0032114
HETATM    1  C1  UNL     1       5.101   0.687  -0.225  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.945   1.225   0.466  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.235   2.137   1.422  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.451   2.844   1.469  1.00  0.00           C  
HETATM    5  O1  UNL     1       6.438   2.611   0.530  1.00  0.00           O  
HETATM    6  C4  UNL     1       5.702   3.796   2.437  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.744   4.075   3.388  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.553   3.384   3.336  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.269   2.428   2.382  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.040   1.817   2.377  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.177   2.088   3.261  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.752   0.912   1.410  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.523   0.253   1.375  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.447   0.493   2.299  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.224  -0.690   0.385  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.022  -1.464   0.387  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.928  -2.935  -0.036  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.628  -3.759   1.067  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.696  -4.781   1.666  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.803  -4.486   0.474  1.00  0.00           C  
HETATM   21  O4  UNL     1      -2.096  -2.925   2.113  1.00  0.00           O  
HETATM   22  C17 UNL     1      -2.882  -1.802   1.873  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.012  -1.417   2.500  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.641  -0.272   2.097  1.00  0.00           C  
HETATM   25  O5  UNL     1      -5.800   0.114   2.756  1.00  0.00           O  
HETATM   26  C20 UNL     1      -4.147   0.490   1.063  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.805   1.622   0.682  1.00  0.00           C  
HETATM   28  O6  UNL     1      -5.863   1.929   1.329  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.343   2.380  -0.344  1.00  0.00           C  
HETATM   30  C23 UNL     1      -5.002   3.523  -0.695  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.492   4.266  -1.716  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.349   3.891  -2.384  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.674   2.719  -2.023  1.00  0.00           C  
HETATM   34  O7  UNL     1      -1.563   2.416  -2.711  1.00  0.00           O  
HETATM   35  C27 UNL     1      -3.188   1.968  -0.996  1.00  0.00           C  
HETATM   36  N2  UNL     1      -2.504   0.828  -0.636  1.00  0.00           N  
HETATM   37  C28 UNL     1      -1.494   0.294  -1.471  1.00  0.00           C  
HETATM   38  C29 UNL     1      -2.980   0.113   0.390  1.00  0.00           C  
HETATM   39  C30 UNL     1      -2.329  -1.019   0.785  1.00  0.00           C  
HETATM   40  C31 UNL     1       1.168  -0.951  -0.561  1.00  0.00           C  
HETATM   41  C32 UNL     1       2.403  -0.296  -0.542  1.00  0.00           C  
HETATM   42  C33 UNL     1       2.737   0.633   0.443  1.00  0.00           C  
HETATM   43  C34 UNL     1       3.272  -0.397  -1.684  1.00  0.00           C  
HETATM   44  C35 UNL     1       2.883  -1.141  -2.753  1.00  0.00           C  
HETATM   45  C36 UNL     1       1.616  -1.852  -2.800  1.00  0.00           C  
HETATM   46  C37 UNL     1       0.709  -1.132  -3.801  1.00  0.00           C  
HETATM   47  C38 UNL     1       1.824  -3.251  -3.349  1.00  0.00           C  
HETATM   48  O8  UNL     1       0.961  -1.864  -1.576  1.00  0.00           O  
HETATM   49  H1  UNL     1       6.007   0.763   0.536  1.00  0.00           H  
HETATM   50  H2  UNL     1       5.634   1.242  -0.961  1.00  0.00           H  
HETATM   51  H3  UNL     1       5.066  -0.450  -0.308  1.00  0.00           H  
HETATM   52  H4  UNL     1       7.313   3.079   0.514  1.00  0.00           H  
HETATM   53  H5  UNL     1       6.663   4.299   2.412  1.00  0.00           H  
HETATM   54  H6  UNL     1       4.937   4.822   4.154  1.00  0.00           H  
HETATM   55  H7  UNL     1       2.799   3.601   4.080  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.646   1.000   3.063  1.00  0.00           H  
HETATM   57  H9  UNL     1      -0.693  -1.813   1.471  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.113  -3.302  -0.016  1.00  0.00           H  
HETATM   59  H11 UNL     1      -1.349  -3.148  -1.008  1.00  0.00           H  
HETATM   60  H12 UNL     1      -0.228  -4.427   2.608  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.181  -5.762   1.806  1.00  0.00           H  
HETATM   62  H14 UNL     1       0.139  -4.955   0.928  1.00  0.00           H  
HETATM   63  H15 UNL     1      -3.628  -3.796   0.188  1.00  0.00           H  
HETATM   64  H16 UNL     1      -3.229  -5.192   1.212  1.00  0.00           H  
HETATM   65  H17 UNL     1      -2.519  -5.101  -0.407  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.382  -2.042   3.312  1.00  0.00           H  
HETATM   67  H19 UNL     1      -6.217  -0.378   3.508  1.00  0.00           H  
HETATM   68  H20 UNL     1      -5.901   3.789  -0.146  1.00  0.00           H  
HETATM   69  H21 UNL     1      -5.020   5.174  -1.993  1.00  0.00           H  
HETATM   70  H22 UNL     1      -2.987   4.524  -3.191  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.175   2.960  -3.468  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.569  -0.834  -1.681  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.607   0.773  -1.755  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.070   0.411  -2.515  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.134   0.130  -1.843  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.533  -1.217  -3.609  1.00  0.00           H  
HETATM   77  H29 UNL     1       0.794  -0.034  -3.709  1.00  0.00           H  
HETATM   78  H30 UNL     1       0.975  -1.429  -4.848  1.00  0.00           H  
HETATM   79  H31 UNL     1      -0.332  -1.485  -3.648  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.681  -3.751  -2.893  1.00  0.00           H  
HETATM   81  H33 UNL     1       0.881  -3.816  -3.210  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.024  -3.138  -4.442  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   42
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   52
CONECT    6    7    7   53
CONECT    7    8   54
CONECT    8    9    9   55
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   13   42
CONECT   13   14   15
CONECT   14   56
CONECT   15   16   40   40
CONECT   16   17   39   57
CONECT   17   18   58   59
CONECT   18   19   20   21
CONECT   19   60   61   62
CONECT   20   63   64   65
CONECT   21   22
CONECT   22   23   23   39
CONECT   23   24   66
CONECT   24   25   26   26
CONECT   25   67
CONECT   26   27   38
CONECT   27   28   28   29
CONECT   29   30   30   35
CONECT   30   31   68
CONECT   31   32   32   69
CONECT   32   33   70
CONECT   33   34   35   35
CONECT   34   71
CONECT   35   36
CONECT   36   37   38
CONECT   37   72   73   74
CONECT   38   39   39
CONECT   40   41   48
CONECT   41   42   42   43
CONECT   43   44   44   75
CONECT   44   45   76
CONECT   45   46   47   48
CONECT   46   77   78   79
CONECT   47   80   81   82
END

HMDB0032114
     RDKit          3D
Bis(5-hydroxynoracronycine)
 82 89  0  0  0  0  0  0  0  0999 V2000
    5.1011    0.6874   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    1.2247    0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    2.1366    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    2.8439    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4379    2.6109    0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019    3.7958    2.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443    4.0746    3.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    3.3841    3.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.4277    2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    1.8167    2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.0875    3.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.9123    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.2530    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.4926    2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235   -0.6898    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -1.4637    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -2.9348   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -3.7586    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -4.7809    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -4.4857    0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -2.9248    2.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817   -1.8024    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120   -1.4165    2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6411   -0.2721    2.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7997    0.1142    2.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472    0.4897    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052    1.6222    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.9285    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    2.3799   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    3.5226   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4923    4.2660   -1.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    3.8913   -2.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    2.7193   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    2.4162   -2.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1875    1.9676   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5044    0.8276   -0.6356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    0.2941   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    0.1132    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288   -1.0189    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -0.9505   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.2958   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369    0.6334    0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.3965   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -1.1410   -2.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -1.8521   -2.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -1.1317   -3.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -3.2512   -3.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -1.8636   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0068    0.7631    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    1.2420   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662   -0.4498   -0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3129    3.0792    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6629    4.2990    2.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    4.8218    4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    3.6011    4.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    0.9999    3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -1.8126    1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133   -3.3018   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -3.1482   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2280   -4.4271    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -5.7624    1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393   -4.9552    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -3.7963    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2292   -5.1915    1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -5.1007   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824   -2.0417    3.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2174   -0.3785    3.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9011    3.7885   -0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0203    5.1742   -1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873    4.5241   -3.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    2.9596   -3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693   -0.8339   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065    0.7732   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0697    0.4114   -2.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    0.1305   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -1.2171   -3.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.0337   -3.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -1.4293   -4.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3319   -1.4853   -3.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -3.7514   -2.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811   -3.8157   -3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -3.1382   -4.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₈H₃₄N₂O₈

Average Molecular Weight

646.6852

Monoisotopic Molecular Weight

646.231516074

IUPAC Name

12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

Traditional Name

12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4-dihydro-1-oxa-5-azatetraphen-4-yl)-6,11-dihydroxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

CAS Registry Number

Not Available

SMILES

CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O

InChI Identifier

InChI=1S/C38H34N2O8/c1-37(2)14-13-19-31-28(34(45)18-10-8-11-21(41)29(18)39(31)5)35(46)26(36(19)48-37)20-16-38(3,4)47-24-15-23(43)27-32(25(20)24)40(6)30-17(33(27)44)9-7-12-22(30)42/h7-15,20,41-43,46H,16H2,1-6H3

InChI Key

PIZIMOGOEZLCMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylated neoflavonoids. These are neoflavonoids that features a C5-isoprenoid substituent at any position of the A, B, or C ring. Neoflavonoids are compounds with a structure based on the 4-phenylchromene backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Neoflavonoids

Sub Class

Prenylated neoflavonoids

Direct Parent

Prenylated neoflavonoids

Alternative Parents

Substituents

Prenylated neoflavonoid
Acridone
Acridine
Chromenopyridine
Benzoquinoline
2,2-dimethyl-1-benzopyran
Dihydroquinolone
8-hydroxyquinoline
Chromane
Dihydroquinoline
1-benzopyran
Quinoline
Benzopyran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyridine
Benzenoid
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Oxacycle
Azacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032114)

Cellular substructure

Membrane (HMDB: HMDB0032114)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032114)

Source

Endogenous

Endogenous (HMDB: HMDB0032114)

Plant

Plant (HMDB: HMDB0032114)

Exogenous

Food

Food (HMDB: HMDB0032114)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 209 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	5.58	ALOGPS
logP	7.7	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	140 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	182.25 m³·mol⁻¹	ChemAxon
Polarizability	67.44 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	247.628	31661259
DarkChem	[M-H]-	235.605	31661259
DeepCCS	[M+H]+	246.633	30932474
DeepCCS	[M-H]-	244.696	30932474
DeepCCS	[M-2H]-	278.011	30932474
DeepCCS	[M+Na]+	252.427	30932474
AllCCS	[M+H]+	248.8	32859911
AllCCS	[M+H-H2O]+	247.5	32859911
AllCCS	[M+NH4]+	249.9	32859911
AllCCS	[M+Na]+	250.3	32859911
AllCCS	[M-H]-	239.0	32859911
AllCCS	[M+Na-2H]-	241.0	32859911
AllCCS	[M+HCOO]-	243.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bis(5-hydroxynoracronycine)	CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O	6262.8	Standard polar	33892256
Bis(5-hydroxynoracronycine)	CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O	3261.4	Standard non polar	33892256
Bis(5-hydroxynoracronycine)	CN1C2=C(C=CC=C2O)C(=O)C2=C1C1=C(OC(C)(C)C=C1)C(C1CC(C)(C)OC3=C1C1=C(C(O)=C3)C(=O)C3=C(N1C)C(O)=CC=C3)=C2O	5794.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bis(5-hydroxynoracronycine),1TMS,isomer #1	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5646.0	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TMS,isomer #2	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5656.3	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TMS,isomer #3	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5650.1	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TMS,isomer #4	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5627.6	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #1	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5452.0	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #2	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5466.4	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #3	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5463.0	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #4	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5450.8	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #5	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5475.9	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TMS,isomer #6	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5451.1	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),3TMS,isomer #1	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5262.7	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),3TMS,isomer #2	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5277.8	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),3TMS,isomer #3	CN1C2=C(O[Si](C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5324.0	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),3TMS,isomer #4	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C)=C5C(=O)C6=CC=CC(O[Si](C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5269.6	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TBDMS,isomer #1	CN1C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5803.2	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TBDMS,isomer #2	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5819.3	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TBDMS,isomer #3	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C(C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5806.1	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),1TBDMS,isomer #4	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5826.0	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #1	CN1C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5811.4	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #2	CN1C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5830.9	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #3	CN1C2=C(O[Si](C)(C)C(C)(C)C)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C(C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5794.2	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #4	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C6=CC=CC(O)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5836.3	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #5	CN1C2=C(O)C=CC=C2C(=O)C2=C(O)C(C3CC(C)(C)OC4=CC(O[Si](C)(C)C(C)(C)C)=C5C(=O)C6=CC=CC(O[Si](C)(C)C(C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5840.2	Semi standard non polar	33892256
Bis(5-hydroxynoracronycine),2TBDMS,isomer #6	CN1C2=C(O)C=CC=C2C(=O)C2=C(O[Si](C)(C)C(C)(C)C)C(C3CC(C)(C)OC4=CC(O)=C5C(=O)C6=CC=CC(O[Si](C)(C)C(C)(C)C)=C6N(C)C5=C43)=C3OC(C)(C)C=CC3=C21	5811.6	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 - Bis(5-hydroxynoracronycine) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-0000009000-283bd1e5136dec296e1a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bis(5-hydroxynoracronycine) GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-17	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 - Bis(5-hydroxynoracronycine) 10V, Positive-QTOF	splash10-0002-0000019000-99c5425814c852b2edc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 20V, Positive-QTOF	splash10-0a4l-0001189000-1d891ebdc43a81ff9394	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 40V, Positive-QTOF	splash10-01pa-1001090000-247cf75bd78236a642f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 10V, Negative-QTOF	splash10-0002-0000009000-3b5aa05d49ae6cdedcd2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 20V, Negative-QTOF	splash10-006t-1013029000-b7818d6386253b2aa4e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 40V, Negative-QTOF	splash10-0551-1031092000-72919bc98d5e0cd8c4e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 10V, Positive-QTOF	splash10-0002-0000009000-5de18f15c285afa2065f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 20V, Positive-QTOF	splash10-0002-0023029000-be9687eb225e440f70de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 40V, Positive-QTOF	splash10-014l-0022069000-15c138bbe2f441aadfc8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 10V, Negative-QTOF	splash10-0002-0000009000-3593b1c9d238c4ada8dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 20V, Negative-QTOF	splash10-0002-0000009000-109bc82a7e5f233811a2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bis(5-hydroxynoracronycine) 40V, Negative-QTOF	splash10-0w2a-0002239000-5a1aaca4de4c241c0bd7	2021-09-22	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

FDB008836

KNApSAcK ID

Not Available

Chemspider ID

8707629

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10532237

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Bis(5-hydroxynoracronycine) → 6-{[12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-6-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Bis(5-hydroxynoracronycine) → 6-{[4-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-12-yl)-11-hydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Bis(5-hydroxynoracronycine) → 6-{[4-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-12-yl)-6-hydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Bis(5-hydroxynoracronycine) → 6-{[12-(6,11-dihydroxy-2,2,5-trimethyl-10-oxo-3,4,5,10-tetrahydro-2H-1-oxa-5-azatetraphen-4-yl)-11-hydroxy-2,2,5-trimethyl-10-oxo-5,10-dihydro-2H-1-oxa-5-azatetraphen-6-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Bis(5-hydroxynoracronycine) (HMDB0032114)

MOL for HMDB0032114 (Bis(5-hydroxynoracronycine))

3D MOL for HMDB0032114 (Bis(5-hydroxynoracronycine))

3D SDF for HMDB0032114 (Bis(5-hydroxynoracronycine))

3D-SDF for HMDB0032114 (Bis(5-hydroxynoracronycine))

PDB for HMDB0032114 (Bis(5-hydroxynoracronycine))

3D PDB for HMDB0032114 (Bis(5-hydroxynoracronycine))

SMILES for HMDB0032114 (Bis(5-hydroxynoracronycine))

INCHI for HMDB0032114 (Bis(5-hydroxynoracronycine))

Structure for HMDB0032114 (Bis(5-hydroxynoracronycine))

3D Structure for HMDB0032114 (Bis(5-hydroxynoracronycine))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions