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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-03-20 21:18:43 UTC

Update Date

2021-09-14 15:45:09 UTC

HMDB ID

HMDB0059948

Secondary Accession Numbers

HMDB59948

Metabolite Identification

Common Name

Chlorin E6

Description

Chlorin E6 (chlorin(e6)) is a photosensitizer used in photodynamic therapy. Photodynamic therapy (PDT) is a form of phototherapy using nontoxic light-sensitive compounds that are exposed selectively to light, whereupon they become toxic to targeted malignant and other diseased cells. PDT has proven ability to kill microbial cells including bacteria, fungi and viruses. PDT is popularly used in treating acne. It is used clinically to treat a wide range of medical conditions, including wet age-related macular degeneration and malignant cancers, and is recognised as a treatment strategy which is both minimally invasive and minimally toxic. A photosensitizer is a chemical compound that can be promoted to an excited state upon absorption light and undergo intersystem crossing with oxygen to produce singlet oxygen. This species rapidly attacks any organic compounds it encounters, thus being highly cytotoxic. A wide array of photosensitizers for PDT exist. They can be divided into porphyrins, chlorophylls and dyes. Some examples include aminolevulinic acid (ALA), Silicon Phthalocyanine Pc 4, m-tetrahydroxyphenylchlorin (mTHPC), and mono-L-aspartyl chlorin e6 (NPe6). (Wikipedia)

Structure

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


  Mrv0541 03201314182D          

 44 48  0  0  0  0            999 V2000
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   -4.9983   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -0.2159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    1.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END

HMDB0059948
     RDKit          3D
Chlorin E6
 80 84  0  0  0  0  0  0  0  0999 V2000
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 44 80  1  0
M  END


  Mrv0541 03201314182D          

 44 48  0  0  0  0            999 V2000
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   -1.5138   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4108   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637   -2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895    3.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6060    3.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1271    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -3.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8895   -3.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -3.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2362   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4413   -1.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  2  0  0  0  0
 27 39  1  0  0  0  0
 28 29  1  0  0  0  0
 29 40  2  0  0  0  0
 29 41  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-

> <INCHI_KEY>
VAJLRIOJDADNAT-XORBMCRRSA-N

> <FORMULA>
C34H36N4O6

> <MOLECULAR_WEIGHT>
596.6728

> <EXACT_MASS>
596.263484904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
66.51655092688048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene-4-carboxylic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.347683165061278

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6465131381440745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0383418019180546

> <JCHEM_PKA_STRONGEST_BASIC>
5.0585101386693445

> <JCHEM_POLAR_SURFACE_AREA>
169.26

> <JCHEM_REFRACTIVITY>
165.90130000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059948
     RDKit          3D
Chlorin E6
 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.3888   -4.8982    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -5.0758    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -3.9981    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -4.1364    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -5.3976    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -2.9236    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.7433    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -1.6316    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -0.5507   -0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.3103   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.6184   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    2.5756   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    2.9464    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    4.0783    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    2.1001    1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    2.0790   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6212   -0.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    2.3895   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    2.3398   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.2379   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.0272   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.9474   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -2.2517   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -2.7105   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -2.0656   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.2446   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5440   -0.8790   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    1.0731   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    2.1815   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498    3.0224   -2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    3.3933    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    4.5155    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    3.2013    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    4.0900    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.7436    2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    5.2756    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5795   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.4948   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.0221   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434    0.0057   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    0.3850   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -0.3705   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.1813    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -2.2739    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -5.7462    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -3.9393    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -6.0890    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -5.7782    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -5.1896    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -6.1255    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6107    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.3479   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.5458   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    2.3504    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.7683   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    3.2673   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -2.9641   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.0328   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.2043   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322   -1.8346   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -1.0414   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    2.8297    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928    1.7192   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    4.0462   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    2.5638   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    3.1943   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    4.6777    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.4390    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    4.1576    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    6.1770    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -1.4781   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.5791   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -0.0622    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -0.7717   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.9378   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -1.3662   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.3712    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -2.9645    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -2.8853    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.8221    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 24  3  1  0
 25  6  1  0
 43  8  1  0
 33 16  2  0
 28 20  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  C   UNK     0     -10.100   0.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.330  -0.403   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.798  -0.403   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -7.798   2.256   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -9.330   2.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.798  -1.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.466  -2.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.136  -1.943   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.136  -0.403   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.596  -0.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.826   0.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.596   2.256   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.136   2.256   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.136   3.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.466   4.561   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.798   3.796   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.127   4.561   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.100   3.593   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.793   4.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.826   3.593   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.793  -2.713   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.826  -1.740   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.127  -2.713   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.100  -1.740   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.127  -4.253   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.465  -5.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.465  -6.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.466  -4.428   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.136  -5.282   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.286  -1.740   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -11.640  -1.740   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.489   4.363   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.159   3.593   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.793   6.101   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.127   6.101   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.465   6.871   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.437   4.363   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -11.802  -7.333   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -9.127  -7.333   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -5.211  -6.822   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.596  -5.282   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.308  -3.113   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.824  -2.713   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -1.537  -4.428   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    6                                                       
CONECT    4    5   16                                                       
CONECT    5    1    4   18                                                  
CONECT    6    3    7   23                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16    4   15   17                                                  
CONECT   17   16   18   35                                                  
CONECT   18    5   17   37                                                  
CONECT   19   14   20   34                                                  
CONECT   20   12   19   32                                                  
CONECT   21    8   22   42                                                  
CONECT   22   10   21   30                                                  
CONECT   23    6   24   25                                                  
CONECT   24    2   23   31                                                  
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   38   39                                                  
CONECT   28    7   29                                                       
CONECT   29   28   40   41                                                  
CONECT   30   22                                                            
CONECT   31   24                                                            
CONECT   32   20   33                                                       
CONECT   33   32                                                            
CONECT   34   19                                                            
CONECT   35   17   36                                                       
CONECT   36   35                                                            
CONECT   37   18                                                            
CONECT   38   27                                                            
CONECT   39   27                                                            
CONECT   40   29                                                            
CONECT   41   29                                                            
CONECT   42   21   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0059948
HETATM    1  C1  UNL     1      -4.389  -4.898   0.803  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.145  -5.076   0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.133  -3.998   0.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.813  -4.136   0.754  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.224  -5.398   1.350  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.188  -2.924   0.455  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.181  -2.743   0.719  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.956  -1.632   0.670  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.542  -0.551  -0.076  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.636   0.310  -0.272  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.183   1.618  -0.464  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.324   2.576  -0.735  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.099   2.946   0.431  1.00  0.00           C  
HETATM   14  O1  UNL     1       4.634   4.078   0.493  1.00  0.00           O  
HETATM   15  O2  UNL     1       4.275   2.100   1.500  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.855   2.079  -0.400  1.00  0.00           C  
HETATM   17  N2  UNL     1      -0.279   1.621  -0.966  1.00  0.00           N  
HETATM   18  C14 UNL     1      -1.296   2.389  -0.557  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.676   2.340  -0.824  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.521   1.238  -0.773  1.00  0.00           C  
HETATM   21  N3  UNL     1      -2.954   0.027  -0.725  1.00  0.00           N  
HETATM   22  C17 UNL     1      -3.930  -0.947  -0.666  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.505  -2.252  -0.612  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.259  -2.710  -0.116  1.00  0.00           C  
HETATM   25  N4  UNL     1      -1.078  -2.066  -0.073  1.00  0.00           N  
HETATM   26  C20 UNL     1      -5.174  -0.245  -0.681  1.00  0.00           C  
HETATM   27  C21 UNL     1      -6.544  -0.879  -0.622  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.992   1.073  -0.745  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.974   2.181  -0.784  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.850   3.022  -2.034  1.00  0.00           C  
HETATM   31  C25 UNL     1      -0.802   3.393   0.307  1.00  0.00           C  
HETATM   32  C26 UNL     1      -1.558   4.516   0.993  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.550   3.201   0.410  1.00  0.00           C  
HETATM   34  C28 UNL     1       1.376   4.090   1.210  1.00  0.00           C  
HETATM   35  O3  UNL     1       1.616   3.744   2.388  1.00  0.00           O  
HETATM   36  O4  UNL     1       1.895   5.276   0.749  1.00  0.00           O  
HETATM   37  C29 UNL     1       3.718  -0.579  -0.155  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.124  -0.495  -0.184  1.00  0.00           C  
HETATM   39  C31 UNL     1       5.746  -0.022  -1.463  1.00  0.00           C  
HETATM   40  C32 UNL     1       7.243   0.006  -1.364  1.00  0.00           C  
HETATM   41  O5  UNL     1       7.874   0.385  -2.358  1.00  0.00           O  
HETATM   42  O6  UNL     1       7.917  -0.371  -0.222  1.00  0.00           O  
HETATM   43  C33 UNL     1       3.276  -1.181   1.222  1.00  0.00           C  
HETATM   44  C34 UNL     1       4.160  -2.274   1.666  1.00  0.00           C  
HETATM   45  H1  UNL     1      -5.049  -5.746   0.873  1.00  0.00           H  
HETATM   46  H2  UNL     1      -4.811  -3.939   0.994  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.769  -6.089   0.348  1.00  0.00           H  
HETATM   48  H4  UNL     1       0.460  -5.778   0.530  1.00  0.00           H  
HETATM   49  H5  UNL     1       0.379  -5.190   2.242  1.00  0.00           H  
HETATM   50  H6  UNL     1      -1.037  -6.126   1.500  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.819  -3.611   1.031  1.00  0.00           H  
HETATM   52  H8  UNL     1       3.838   2.348  -1.661  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.783   3.546  -1.030  1.00  0.00           H  
HETATM   54  H10 UNL     1       4.029   2.350   2.456  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.351   0.768  -1.691  1.00  0.00           H  
HETATM   56  H12 UNL     1      -3.237   3.267  -1.090  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.239  -2.964  -1.016  1.00  0.00           H  
HETATM   58  H14 UNL     1      -0.868  -1.033  -0.412  1.00  0.00           H  
HETATM   59  H15 UNL     1      -7.227  -0.204  -0.026  1.00  0.00           H  
HETATM   60  H16 UNL     1      -6.532  -1.835  -0.055  1.00  0.00           H  
HETATM   61  H17 UNL     1      -6.923  -1.041  -1.628  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.854   2.830   0.100  1.00  0.00           H  
HETATM   63  H19 UNL     1      -6.993   1.719  -0.725  1.00  0.00           H  
HETATM   64  H20 UNL     1      -5.476   4.046  -1.775  1.00  0.00           H  
HETATM   65  H21 UNL     1      -5.274   2.564  -2.835  1.00  0.00           H  
HETATM   66  H22 UNL     1      -6.886   3.194  -2.421  1.00  0.00           H  
HETATM   67  H23 UNL     1      -2.487   4.678   0.433  1.00  0.00           H  
HETATM   68  H24 UNL     1      -0.942   5.439   0.985  1.00  0.00           H  
HETATM   69  H25 UNL     1      -1.819   4.158   2.006  1.00  0.00           H  
HETATM   70  H26 UNL     1       1.488   6.177   0.820  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.446  -1.478  -0.867  1.00  0.00           H  
HETATM   72  H28 UNL     1       5.520  -1.579  -0.108  1.00  0.00           H  
HETATM   73  H29 UNL     1       5.656  -0.062   0.710  1.00  0.00           H  
HETATM   74  H30 UNL     1       5.552  -0.772  -2.290  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.414   0.938  -1.799  1.00  0.00           H  
HETATM   76  H32 UNL     1       8.098  -1.366  -0.088  1.00  0.00           H  
HETATM   77  H33 UNL     1       3.152  -0.371   1.947  1.00  0.00           H  
HETATM   78  H34 UNL     1       4.389  -2.965   0.841  1.00  0.00           H  
HETATM   79  H35 UNL     1       3.742  -2.885   2.497  1.00  0.00           H  
HETATM   80  H36 UNL     1       5.108  -1.822   2.042  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3   47
CONECT    3    4    4   24
CONECT    4    5    6
CONECT    5   48   49   50
CONECT    6    7    7   25
CONECT    7    8   51
CONECT    8    9    9   43
CONECT    9   10
CONECT   10   11   11   37
CONECT   11   12   16
CONECT   12   13   52   53
CONECT   13   14   14   15
CONECT   15   54
CONECT   16   17   33   33
CONECT   17   18   55
CONECT   18   19   31   31
CONECT   19   20   20   56
CONECT   20   21   28
CONECT   21   22   22
CONECT   22   23   26
CONECT   23   24   24   57
CONECT   24   25
CONECT   25   58
CONECT   26   27   28   28
CONECT   27   59   60   61
CONECT   28   29
CONECT   29   30   62   63
CONECT   30   64   65   66
CONECT   31   32   33
CONECT   32   67   68   69
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   70
CONECT   37   38   43   71
CONECT   38   39   72   73
CONECT   39   40   74   75
CONECT   40   41   41   42
CONECT   42   76
CONECT   43   44   77
CONECT   44   78   79   80
END

HMDB0059948
     RDKit          3D
Chlorin E6
 80 84  0  0  0  0  0  0  0  0999 V2000
   -4.3888   -4.8982    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445   -5.0758    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329   -3.9981    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -4.1364    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -5.3976    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -2.9236    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.7433    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561   -1.6316    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5421   -0.5507   -0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.3103   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.6184   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    2.5756   -0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0988    2.9464    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    4.0783    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    2.1001    1.5001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    2.0790   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6212   -0.9660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    2.3895   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    2.3398   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207    1.2379   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    0.0272   -0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.9474   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5049   -2.2517   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2586   -2.7105   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -2.0656   -0.0733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.2446   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5440   -0.8790   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9916    1.0731   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    2.1815   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8498    3.0224   -2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016    3.3933    0.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5580    4.5155    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499    3.2013    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    4.0900    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    3.7436    2.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    5.2756    0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -0.5795   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240   -0.4948   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7465   -0.0221   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2434    0.0057   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    0.3850   -2.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -0.3705   -0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758   -1.1813    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -2.2739    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -5.7462    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113   -3.9393    0.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -6.0890    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -5.7782    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788   -5.1896    2.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372   -6.1255    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6107    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    2.3479   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7831    3.5458   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    2.3504    2.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3512    0.7683   -1.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    3.2673   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2390   -2.9641   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676   -1.0328   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2266   -0.2043   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5322   -1.8346   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9232   -1.0414   -1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    2.8297    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928    1.7192   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    4.0462   -1.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740    2.5638   -2.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    3.1943   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    4.6777    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.4390    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    4.1576    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    6.1770    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461   -1.4781   -0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -1.5791   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6555   -0.0622    0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516   -0.7717   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.9378   -1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984   -1.3662   -0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.3712    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -2.9645    0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -2.8853    2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083   -1.8221    2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  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
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 18 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 37 43  1  0
 43 44  1  0
 24  3  1  0
 25  6  1  0
 43  8  1  0
 33 16  2  0
 28 20  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
 12 52  1  0
 12 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 23 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 36 70  1  0
 37 71  1  0
 38 72  1  0
 38 73  1  0
 39 74  1  0
 39 75  1  0
 42 76  1  0
 43 77  1  0
 44 78  1  0
 44 79  1  0
 44 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
20-(2-Carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene-4-carboxylate	Generator

Chemical Formula

C₃₄H₃₆N₄O₆

Average Molecular Weight

596.6728

Monoisotopic Molecular Weight

596.263484904

IUPAC Name

20-(2-carboxyethyl)-2-(carboxymethyl)-14-ethenyl-9-ethyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21)-decaene-4-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O

InChI Identifier

InChI=1S/C34H36N4O6/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23/h7,12-14,17,21,35,38H,1,8-11H2,2-6H3,(H,39,40)(H,41,42)(H,43,44)/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-,33-22-

InChI Key

VAJLRIOJDADNAT-XORBMCRRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

Alternative Parents

Substituents

Chlorin
Tricarboxylic acid or derivatives
Pyrrole-3-carboxylic acid
Pyrrole-3-carboxylic acid or derivatives
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Carboxylic acid derivative
Carboxylic acid
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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: HMDB0059948)

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	0.022 g/L	ALOGPS
logP	3.39	ALOGPS
logP	4.35	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	5.06	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.26 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.9 m³·mol⁻¹	ChemAxon
Polarizability	66.52 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	245.811	30932474
DeepCCS	[M-H]-	243.916	30932474
DeepCCS	[M-2H]-	277.155	30932474
DeepCCS	[M+Na]+	251.443	30932474
AllCCS	[M+H]+	241.0	32859911
AllCCS	[M+H-H2O]+	239.6	32859911
AllCCS	[M+NH4]+	242.3	32859911
AllCCS	[M+Na]+	242.7	32859911
AllCCS	[M-H]-	240.6	32859911
AllCCS	[M+Na-2H]-	242.6	32859911
AllCCS	[M+HCOO]-	244.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Chlorin E6	CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	6019.3	Standard polar	33892256
Chlorin E6	CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	2913.8	Standard non polar	33892256
Chlorin E6	CCC1=C(C)C2=N\C\1=C/C1=C(C)C(C(O)=O)=C(N1)\C(CC(O)=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	5798.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Chlorin E6,1TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5361.8	Semi standard non polar	33892256
Chlorin E6,1TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5355.2	Semi standard non polar	33892256
Chlorin E6,1TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5323.1	Semi standard non polar	33892256
Chlorin E6,1TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5378.5	Semi standard non polar	33892256
Chlorin E6,1TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5450.2	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5226.6	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5355.7	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5199.9	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5263.2	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5317.9	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5198.1	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5246.5	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5303.4	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5226.4	Semi standard non polar	33892256
Chlorin E6,2TMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5284.0	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5126.2	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5218.1	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5168.9	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5204.4	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5152.1	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5189.0	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5276.2	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5136.8	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5175.3	Semi standard non polar	33892256
Chlorin E6,3TMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5232.1	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5088.0	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	4493.3	Standard non polar	33892256
Chlorin E6,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	6176.2	Standard polar	33892256
Chlorin E6,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	5105.6	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	4494.4	Standard non polar	33892256
Chlorin E6,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C)C3C	6034.6	Standard polar	33892256
Chlorin E6,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	5181.8	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	4511.7	Standard non polar	33892256
Chlorin E6,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O)C3C	6039.3	Standard polar	33892256
Chlorin E6,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5169.7	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	4476.2	Standard non polar	33892256
Chlorin E6,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	6012.0	Standard polar	33892256
Chlorin E6,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5134.8	Semi standard non polar	33892256
Chlorin E6,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	4536.4	Standard non polar	33892256
Chlorin E6,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CC)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5982.0	Standard polar	33892256
Chlorin E6,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5576.1	Semi standard non polar	33892256
Chlorin E6,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C(C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5583.9	Semi standard non polar	33892256
Chlorin E6,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5558.5	Semi standard non polar	33892256
Chlorin E6,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5556.8	Semi standard non polar	33892256
Chlorin E6,1TBDMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5629.1	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C(C)(C)C)C4=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5610.0	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CC)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5694.2	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5586.1	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5633.6	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5679.7	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C(C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5596.7	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C(C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5605.1	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O[Si](C)(C)C(C)(C)C)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O)C3C	5668.8	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CC)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5592.2	Semi standard non polar	33892256
Chlorin E6,2TBDMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=C(CC(=O)O)C4=C(C(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CC)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5650.7	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 - Chlorin E6 GC-MS (1 TMS) - 70eV, Positive	splash10-0fk9-4000029000-1916f13aab1af54a5152	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Chlorin E6 GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-10-16	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 - Chlorin E6 10V, Positive-QTOF	splash10-004i-0000090000-76b6689be6c4d3a5f6bf	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 20V, Positive-QTOF	splash10-0m1i-0000090000-a9884390e2c619883537	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 40V, Positive-QTOF	splash10-0a4l-1000490000-1158f121f2e6657e269c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 10V, Negative-QTOF	splash10-0udj-0000090000-309d598ff2cc9eae25cf	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 20V, Negative-QTOF	splash10-0k9x-0000290000-c4e6286ea5dbb980ea98	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 40V, Negative-QTOF	splash10-0a5l-3000790000-ba29e6db7e0e5c647455	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 10V, Positive-QTOF	splash10-002b-0000090000-5df59745cedba7c846c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 20V, Positive-QTOF	splash10-0fv1-0000090000-d5bdd63827cc648964cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 40V, Positive-QTOF	splash10-0a59-0000390000-092725730c296f9e7ea0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 10V, Negative-QTOF	splash10-0a4i-0000090000-f5cddbfc3d1bb75d1b82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 20V, Negative-QTOF	splash10-053r-0000190000-09a393148e193f1c7272	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Chlorin E6 40V, Negative-QTOF	splash10-0a4i-0000490000-26876924c13e276f3828	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for Chlorin E6 (HMDB0059948)

MOL for HMDB0059948 (Chlorin E6)

3D MOL for HMDB0059948 (Chlorin E6)

3D SDF for HMDB0059948 (Chlorin E6)

3D-SDF for HMDB0059948 (Chlorin E6)

PDB for HMDB0059948 (Chlorin E6)

3D PDB for HMDB0059948 (Chlorin E6)

SMILES for HMDB0059948 (Chlorin E6)

INCHI for HMDB0059948 (Chlorin E6)

Structure for HMDB0059948 (Chlorin E6)

3D Structure for HMDB0059948 (Chlorin E6)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra