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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:56 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029832

Secondary Accession Numbers

HMDB29832

Metabolite Identification

Common Name

8-Carboxymethyldihydrochelerythrine

Description

8-Carboxymethyldihydrochelerythrine belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. Based on a literature review very few articles have been published on 8-Carboxymethyldihydrochelerythrine.

Structure

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

  Mrv0541 05061304522D          

 30 34  0  0  0  0            999 V2000
    1.8511    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
M  END

HMDB0029832
     RDKit          3D
8-Carboxymethyldihydrochelerythrine
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.6386   -2.4223    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -1.2546    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.2791    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.4601    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -2.5050   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.3311   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.0739   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.0659    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.0135    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    1.7866   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.0620   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    2.4275   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    2.6086   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6270   -2.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    3.8751   -2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.8588    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.7575    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.3463   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.4992   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -2.6940   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.7315   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.6297   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.7001   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.5875   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.6222   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.7253   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.4000   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.5295    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320    0.9479   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.4513   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -2.1214    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -3.0489   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.0819    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -3.3939    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.4924   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.5210   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.8652   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    1.7637    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7944   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    2.9383    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    3.0587   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    4.5177   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.7972    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.8636    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.3165    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.5588   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6855   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -2.6543   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.6867    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924    1.2546    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.2499   -1.5943 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  8  3  1  0
 27 18  1  0
 19  6  1  0
 27 22  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
M  END

  Mrv0541 05061304522D          

 30 34  0  0  0  0            999 V2000
    1.8511    1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -1.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -0.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2606    1.3417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    2.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029    0.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    2.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 16  1  0  0  0  0
 22 14  2  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24  1  1  0  0  0  0
 24 16  1  0  0  0  0
 24 22  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27 17  1  0  0  0  0
 28  3  1  0  0  0  0
 28 23  1  0  0  0  0
 29 11  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029832

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26)

> <INCHI_KEY>
OZWQDEDYZWNLMM-UHFFFAOYSA-N

> <FORMULA>
C23H21NO6

> <MOLECULAR_WEIGHT>
407.4159

> <EXACT_MASS>
407.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78196026331686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.551873145666666

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.951210506812898

> <JCHEM_PKA_STRONGEST_BASIC>
1.5578331473126743

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000002

> <JCHEM_REFRACTIVITY>
109.77509999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029832
     RDKit          3D
8-Carboxymethyldihydrochelerythrine
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.6386   -2.4223    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -1.2546    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.2791    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.4601    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -2.5050   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.3311   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.0739   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.0659    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.0135    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    1.7866   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.0620   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    2.4275   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    2.6086   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6270   -2.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    3.8751   -2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.8588    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.7575    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.3463   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.4992   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -2.6940   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.7315   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.6297   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.7001   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.5875   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.6222   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.7253   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.4000   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.5295    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320    0.9479   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.4513   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -2.1214    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -3.0489   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.0819    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -3.3939    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.4924   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.5210   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.8652   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    1.7637    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7944   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    2.9383    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    3.0587   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    4.5177   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.7972    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.8636    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.3165    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.5588   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6855   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -2.6543   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.6867    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924    1.2546    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.2499   -1.5943 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  8  3  1  0
 27 18  1  0
 19  6  1  0
 27 22  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  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       3.455   3.580   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.679   3.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.992   4.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.494  -1.972   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.012  -1.556   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.953  -0.722   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.436  -0.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.079  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.318   1.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.490   4.413   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.287   1.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.596  -0.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.149   0.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.631  -0.063   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.216   0.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.871   2.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.816   1.187   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.181  -0.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.801   1.254   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.592   5.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.231   1.846   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.734   1.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.714   2.262   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.353   2.505   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0       1.212   6.981   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.075   5.072   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.299   1.603   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.094   3.755   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.718  -0.337   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.102   2.077   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4    5   12                                                       
CONECT    5    4   14                                                       
CONECT    6    7   13                                                       
CONECT    7    6   17                                                       
CONECT    8   12   18                                                       
CONECT    9   15   19                                                       
CONECT   10   16   20                                                       
CONECT   11   29   30                                                       
CONECT   12    4    8   15                                                  
CONECT   13    6   14   21                                                  
CONECT   14    5   13   22                                                  
CONECT   15    9   12   22                                                  
CONECT   16   10   21   24                                                  
CONECT   17    7   23   27                                                  
CONECT   18    8   19   29                                                  
CONECT   19    9   18   30                                                  
CONECT   20   10   25   26                                                  
CONECT   21   13   16   23                                                  
CONECT   22   14   15   24                                                  
CONECT   23   17   21   28                                                  
CONECT   24    1   16   22                                                  
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27    2   17                                                       
CONECT   28    3   23                                                       
CONECT   29   11   18                                                       
CONECT   30   11   19                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0029832
HETATM    1  C1  UNL     1       5.639  -2.422   0.899  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.886  -1.255   0.787  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.555  -1.279   0.394  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.978  -2.460   0.115  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.645  -2.505  -0.275  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.929  -1.331  -0.371  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.527  -0.074  -0.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.803  -0.066   0.286  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.535   1.014   0.620  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.455   1.787  -0.059  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.681   1.062  -0.384  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.115   2.428  -0.588  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.976   2.609  -1.816  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.215   1.627  -2.560  1.00  0.00           O  
HETATM   15  O4  UNL     1       2.462   3.875  -2.056  1.00  0.00           O  
HETATM   16  N1  UNL     1      -0.672   0.859   0.149  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.254   1.758   1.097  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.315  -0.346  -0.200  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.532  -1.499  -0.456  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.133  -2.694  -0.740  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.506  -2.732  -0.770  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.292  -1.630  -0.532  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.660  -1.700  -0.603  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.427  -0.587  -0.400  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.828   0.622  -0.122  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.431   0.725  -0.041  1.00  0.00           C  
HETATM   27  C22 UNL     1      -2.701  -0.400  -0.242  1.00  0.00           C  
HETATM   28  O5  UNL     1      -5.870   1.530   0.024  1.00  0.00           O  
HETATM   29  C23 UNL     1      -7.032   0.948  -0.531  1.00  0.00           C  
HETATM   30  O6  UNL     1      -6.797  -0.451  -0.425  1.00  0.00           O  
HETATM   31  H1  UNL     1       6.707  -2.121   1.025  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.584  -3.049  -0.013  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.301  -3.082   1.737  1.00  0.00           H  
HETATM   34  H4  UNL     1       3.564  -3.394   0.195  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.273  -3.492  -0.477  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.534   1.521  -1.141  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.166   2.865  -0.027  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.476   1.764   0.415  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.418   0.794  -1.557  1.00  0.00           H  
HETATM   40  H10 UNL     1       1.579   2.938   0.284  1.00  0.00           H  
HETATM   41  H11 UNL     1       0.215   3.059  -0.824  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.683   4.518  -1.305  1.00  0.00           H  
HETATM   43  H13 UNL     1      -1.371   2.797   0.827  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.350   1.864   1.841  1.00  0.00           H  
HETATM   45  H15 UNL     1      -1.942   1.316   1.845  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.535  -3.559  -0.938  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.015  -3.685  -0.994  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.118  -2.654  -0.824  1.00  0.00           H  
HETATM   49  H19 UNL     1      -3.095   1.687   0.095  1.00  0.00           H  
HETATM   50  H20 UNL     1      -7.892   1.255   0.072  1.00  0.00           H  
HETATM   51  H21 UNL     1      -7.134   1.250  -1.594  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   19
CONECT    7    8    8   11
CONECT    8    9
CONECT    9   10
CONECT   10   36   37   38
CONECT   11   12   16   39
CONECT   12   13   40   41
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   18
CONECT   17   43   44   45
CONECT   18   19   19   27
CONECT   19   20
CONECT   20   21   21   46
CONECT   21   22   47
CONECT   22   23   23   27
CONECT   23   24   48
CONECT   24   25   25   30
CONECT   25   26   28
CONECT   26   27   27   49
CONECT   28   29
CONECT   29   30   50   51
END

HMDB0029832
     RDKit          3D
8-Carboxymethyldihydrochelerythrine
 51 55  0  0  0  0  0  0  0  0999 V2000
    5.6386   -2.4223    0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8862   -1.2546    0.7870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.2791    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9784   -2.4601    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -2.5050   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -1.3311   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -0.0739   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -0.0659    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    1.0135    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552    1.7866   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    1.0620   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1153    2.4275   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    2.6086   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6270   -2.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    3.8751   -2.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6717    0.8588    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541    1.7575    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -0.3463   -0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -1.4992   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -2.6940   -0.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057   -2.7315   -0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916   -1.6297   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6602   -1.7001   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273   -0.5875   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    0.6222   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4312    0.7253   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.4000   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8704    1.5295    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0320    0.9479   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7972   -0.4513   -0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068   -2.1214    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -3.0489   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -3.0819    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -3.3939    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -3.4924   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5343    1.5210   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.8652   -0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    1.7637    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.7944   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791    2.9383    0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153    3.0587   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6827    4.5177   -1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    2.7972    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.8636    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.3165    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.5588   -0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -3.6855   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1181   -2.6543   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0950    1.6867    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924    1.2546    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1342    1.2499   -1.5943 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  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
  8  3  1  0
 27 18  1  0
 19  6  1  0
 27 22  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 26 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetate	HMDB

Chemical Formula

C₂₃H₂₁NO₆

Average Molecular Weight

407.4159

Monoisotopic Molecular Weight

407.136887409

IUPAC Name

2-{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

Traditional Name

{17,18-dimethoxy-21-methyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-20-yl}acetic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1

InChI Identifier

InChI=1S/C23H21NO6/c1-24-16(10-20(25)26)21-13(6-7-17(27-2)23(21)28-3)14-5-4-12-8-18-19(30-11-29-18)9-15(12)22(14)24/h4-9,16H,10-11H2,1-3H3,(H,25,26)

InChI Key

OZWQDEDYZWNLMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Benzophenanthridine alkaloids

Sub Class

Dihydrobenzophenanthridine alkaloids

Direct Parent

Dihydrobenzophenanthridine alkaloids

Alternative Parents

Substituents

Dihydrobenzophenanthridine alkaloid skeleton
Benzoquinoline
Phenanthridine
Naphthalene
Quinoline
Benzodioxole
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary amine
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Ether
Acetal
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0029832)
Cell membrane (HMDB: HMDB0029832)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029832)

Source

Endogenous

Endogenous (HMDB: HMDB0029832)

Plant

Plant (HMDB: HMDB0029832)

Exogenous

Food

Food (HMDB: HMDB0029832)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0029832)

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
Water Solubility	0.035 g/L	ALOGPS
logP	3.52	ALOGPS
logP	3.55	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.78 m³·mol⁻¹	ChemAxon
Polarizability	42.78 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]+	192.174	31661259
DarkChem	[M-H]-	190.739	31661259
DeepCCS	[M+H]+	195.152	30932474
DeepCCS	[M-H]-	192.756	30932474
DeepCCS	[M-2H]-	225.889	30932474
DeepCCS	[M+Na]+	201.173	30932474
AllCCS	[M+H]+	197.5	32859911
AllCCS	[M+H-H2O]+	194.7	32859911
AllCCS	[M+NH4]+	200.0	32859911
AllCCS	[M+Na]+	200.7	32859911
AllCCS	[M-H]-	200.6	32859911
AllCCS	[M+Na-2H]-	200.3	32859911
AllCCS	[M+HCOO]-	200.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-Carboxymethyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1	5205.0	Standard polar	33892256
8-Carboxymethyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1	3242.9	Standard non polar	33892256
8-Carboxymethyldihydrochelerythrine	COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2CC(O)=O)C2=CC3=C(OCO3)C=C2C=C1	3683.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-Carboxymethyldihydrochelerythrine,1TMS,isomer #1	COC1=CC=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)N(C)C(CC(=O)O[Si](C)(C)C)C2=C1OC	3656.6	Semi standard non polar	33892256
8-Carboxymethyldihydrochelerythrine,1TBDMS,isomer #1	COC1=CC=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)N(C)C(CC(=O)O[Si](C)(C)C(C)(C)C)C2=C1OC	3909.1	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 - 8-Carboxymethyldihydrochelerythrine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-0119000000-94d9be52b1e0d63f6e3d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Carboxymethyldihydrochelerythrine GC-MS (1 TMS) - 70eV, Positive	splash10-02os-6119500000-67af312425d0a0a695b6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-Carboxymethyldihydrochelerythrine 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 - 8-Carboxymethyldihydrochelerythrine 10V, Positive-QTOF	splash10-0a4l-0009700000-c02388156f30e9c7842a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Positive-QTOF	splash10-054o-1009200000-7e2e071d7285a8723f67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Positive-QTOF	splash10-00aj-3019000000-25b0655a57211f2b7144	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Negative-QTOF	splash10-0a4i-0005900000-0574ad1f98791ab3ac5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Negative-QTOF	splash10-0bta-0009300000-4b701675c150d345fe34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Negative-QTOF	splash10-006t-0019000000-9ef0ee67479e3103a0f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Positive-QTOF	splash10-0a4i-0002900000-62b2aa573a41acc75b74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Positive-QTOF	splash10-03di-0009200000-502611e344dda86b6d63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Positive-QTOF	splash10-00lr-0009000000-e8f4ef1c2c46b9738b0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 10V, Negative-QTOF	splash10-0a4i-0003900000-d03aef280831e0f651f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 20V, Negative-QTOF	splash10-0a4j-0009500000-6b1653a2893af01006bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-Carboxymethyldihydrochelerythrine 40V, Negative-QTOF	splash10-01qc-1009100000-a3aebb5a464cfd9db3b4	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

FDB001047

KNApSAcK ID

Not Available

Chemspider ID

35013088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13946324

PDB ID

Not Available

ChEBI ID

180710

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 8-Carboxymethyldihydrochelerythrine (HMDB0029832)

MOL for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

3D MOL for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

3D SDF for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

3D-SDF for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

PDB for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

3D PDB for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

SMILES for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

INCHI for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

Structure for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

3D Structure for HMDB0029832 (8-Carboxymethyldihydrochelerythrine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra