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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:18 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031149

Secondary Accession Numbers

HMDB31149

Metabolite Identification

Common Name

Phaeophorbide b

Description

Phaeophorbide b 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. Based on a literature review a small amount of articles have been published on Phaeophorbide b.

Structure

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

  Mrv0541 05061305462D          

 45 50  0  0  0  0            999 V2000
   -0.8616    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5034   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -3.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4165   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -3.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    3.7437    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
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
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 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
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 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
M  END

HMDB0031149
     RDKit          3D
Phaeophorbide b
 79 84  0  0  0  0  0  0  0  0999 V2000
   -3.6063   -5.5587    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -4.5335   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -3.5835   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.8688   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -5.2328   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.6539   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -2.6308   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.7149   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.7436    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.2439    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.5218   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.9704    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    1.4383    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    2.4588    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    2.4934    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5207   -1.6715   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684    0.3387   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387   -0.1596   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.2722   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4917    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    2.5543    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    2.8229    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2802    5.0780    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    3.3380    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    3.8302   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    5.0065   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.6224   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7635    2.7089   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0211    3.1390    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1922   -2.1934   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0020    3.4853    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3898   -0.4589   -2.5408 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
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 36 37  1  0
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 39 40  1  0
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 39 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 45 79  1  0
M  END

  Mrv0541 05061305462D          

 45 50  0  0  0  0            999 V2000
   -0.8616    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    1.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    2.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0990    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6864   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -0.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5176   -1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3923   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670   -3.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962   -2.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049   -2.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -3.4523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8609   -4.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   -2.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5161   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211    1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    2.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    3.7437    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
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 17  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031149

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-

> <INCHI_KEY>
PROPHBCDMQAJMH-DZJPEQLASA-N

> <FORMULA>
C35H34N4O6

> <MOLECULAR_WEIGHT>
606.6677

> <EXACT_MASS>
606.24783484

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0495863872467

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
4.119697562675331

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5821248332439395

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5699282749045267

> <JCHEM_PKA_STRONGEST_BASIC>
6.789117584511442

> <JCHEM_POLAR_SURFACE_AREA>
155.1

> <JCHEM_REFRACTIVITY>
169.00780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031149
     RDKit          3D
Phaeophorbide b
 79 84  0  0  0  0  0  0  0  0999 V2000
   -3.6063   -5.5587    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -4.5335   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -3.5835   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.8688   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -5.2328   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.6539   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -2.6308   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.7149   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.7436    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.2439    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.5218   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.9704    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    1.4383    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    2.4588    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    2.4934    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.5560    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.4101   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.3682   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -1.6127   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.1975   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.6715   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684    0.3387   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387   -0.1596   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.2722   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4917    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    2.5543    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    2.8229    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    3.6776    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    5.0780    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    3.3380    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    3.8302   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    5.0065   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.6224   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    2.7692   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.7089   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    2.9908    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.1390    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.6512    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -0.2313    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -1.3197    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -2.1934   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -2.0144   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -3.4222    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -1.5626   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.8902   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -5.9065    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -6.2025    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -4.3473   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.3886    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -5.9641   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -5.2667   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -3.4794   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.3580    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    3.2912    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -2.0970   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.6107   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    0.4827   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    2.2653    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    3.4853    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.1901    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.5843    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    3.8889    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    5.6353   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    5.0337    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    5.5429    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    2.6292   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    4.1528    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    2.3921    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    3.0825    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3401    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.4243    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    0.3206   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.8159    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.9281    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -3.9928    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.5482   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -1.6545   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.1314   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.4589   -2.5408 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  1  0
 44 45  1  0
 20  3  1  0
 21  6  1  0
 44  8  1  0
 33 11  1  0
 30 12  2  0
 25 16  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 13 53  1  0
 15 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 33 66  1  0
 37 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 45 79  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.608   3.782   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.608   2.242   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0       0.748   2.242   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.748   3.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.416   4.549   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.148   2.242   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.288   2.242   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.918   1.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.148  -0.021   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.608  -0.021   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       0.748  -0.021   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.288  -0.021   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.058   1.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.608  -1.561   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.429  -2.331   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.748  -1.561   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.876   3.327   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.888   4.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.028   4.511   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.167   3.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.157  -1.054   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.083  -2.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.973  -1.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.833  -2.331   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.171   5.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.623   6.468   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.414   3.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.512  -1.141   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.040  -3.857   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.466  -4.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.673  -5.967   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.098  -6.550   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.455  -6.910   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.486  -3.847   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.132  -3.820   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.129  -4.994   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.644  -4.718   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.610  -6.444   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.607  -7.619   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.324  -5.139   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.697  -1.055   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.706   3.393   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.419   4.758   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.248   6.036   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.038   6.988   0.000  0.00  0.00           O+0
CONECT    1    2    5   18                                                  
CONECT    2    1    6                                                       
CONECT    3    4    7                                                       
CONECT    4    3    5   19                                                  
CONECT    5    1    4                                                       
CONECT    6    2    8   17                                                  
CONECT    7    3   13   20                                                  
CONECT    8    6    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   14                                                       
CONECT   11   12   16                                                       
CONECT   12   11   13   21                                                  
CONECT   13    7   12                                                       
CONECT   14   10   15   24                                                  
CONECT   15   14   16   35                                                  
CONECT   16   11   15   22                                                  
CONECT   17    6   18   27                                                  
CONECT   18    1   17   25                                                  
CONECT   19    4   20   44                                                  
CONECT   20    7   19   42                                                  
CONECT   21   12   22   41                                                  
CONECT   22   16   21   34                                                  
CONECT   23    9   24   28                                                  
CONECT   24   14   23   29                                                  
CONECT   25   18   26                                                       
CONECT   26   25                                                            
CONECT   27   17                                                            
CONECT   28   23                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   35   40                                                  
CONECT   35   15   34   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   34                                                            
CONECT   41   21                                                            
CONECT   42   20   43                                                       
CONECT   43   42                                                            
CONECT   44   19   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0031149
HETATM    1  C1  UNL     1      -3.606  -5.559   0.387  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.700  -4.534  -0.389  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.609  -3.583  -0.694  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.276  -3.869  -0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.659  -5.233  -0.507  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.622  -2.654  -1.026  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.785  -2.631  -1.090  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.663  -1.715  -0.585  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.304  -0.744   0.276  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.335   0.244   0.156  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.841   1.522  -0.054  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.570   1.970   0.236  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.612   1.438   0.539  1.00  0.00           N  
HETATM   14  C12 UNL     1      -1.476   2.459   0.668  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.852   2.493   0.954  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.790   1.556   0.491  1.00  0.00           C  
HETATM   17  N3  UNL     1      -3.311   0.410  -0.036  1.00  0.00           N  
HETATM   18  C15 UNL     1      -4.339  -0.368  -0.420  1.00  0.00           C  
HETATM   19  C16 UNL     1      -4.013  -1.613  -0.991  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.733  -2.198  -0.985  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.521  -1.672  -1.182  1.00  0.00           N  
HETATM   22  C18 UNL     1      -5.568   0.339  -0.115  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.939  -0.160  -0.375  1.00  0.00           C  
HETATM   24  O1  UNL     1      -7.147  -1.272  -0.899  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.229   1.492   0.431  1.00  0.00           C  
HETATM   26  C21 UNL     1      -6.177   2.554   0.912  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.997   2.823   2.374  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.794   3.678   0.438  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.280   5.078   0.468  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.514   3.338   0.163  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.838   3.830  -0.164  1.00  0.00           C  
HETATM   32  O2  UNL     1       2.211   5.006  -0.032  1.00  0.00           O  
HETATM   33  C27 UNL     1       2.582   2.622  -0.669  1.00  0.00           C  
HETATM   34  C28 UNL     1       3.991   2.769  -0.537  1.00  0.00           C  
HETATM   35  O3  UNL     1       4.764   2.709  -1.529  1.00  0.00           O  
HETATM   36  O4  UNL     1       4.597   2.991   0.693  1.00  0.00           O  
HETATM   37  C29 UNL     1       6.021   3.139   0.803  1.00  0.00           C  
HETATM   38  C30 UNL     1       3.460  -0.651   0.324  1.00  0.00           C  
HETATM   39  C31 UNL     1       4.803  -0.231   0.587  1.00  0.00           C  
HETATM   40  C32 UNL     1       5.803  -1.320   0.803  1.00  0.00           C  
HETATM   41  C33 UNL     1       6.192  -2.193  -0.265  1.00  0.00           C  
HETATM   42  O5  UNL     1       6.056  -2.014  -1.477  1.00  0.00           O  
HETATM   43  O6  UNL     1       6.812  -3.422   0.084  1.00  0.00           O  
HETATM   44  C34 UNL     1       3.161  -1.563  -0.855  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.337  -0.890  -2.192  1.00  0.00           C  
HETATM   46  H1  UNL     1      -2.749  -5.907   0.941  1.00  0.00           H  
HETATM   47  H2  UNL     1      -4.495  -6.202   0.542  1.00  0.00           H  
HETATM   48  H3  UNL     1      -4.662  -4.347  -0.868  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.513  -5.389   0.573  1.00  0.00           H  
HETATM   50  H5  UNL     1      -1.359  -5.964  -0.913  1.00  0.00           H  
HETATM   51  H6  UNL     1       0.315  -5.267  -1.056  1.00  0.00           H  
HETATM   52  H7  UNL     1       1.302  -3.479  -1.608  1.00  0.00           H  
HETATM   53  H8  UNL     1      -0.795   0.358   0.663  1.00  0.00           H  
HETATM   54  H9  UNL     1      -3.277   3.291   1.566  1.00  0.00           H  
HETATM   55  H10 UNL     1      -4.888  -2.097  -1.431  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.296  -0.611  -1.458  1.00  0.00           H  
HETATM   57  H12 UNL     1      -7.751   0.483  -0.091  1.00  0.00           H  
HETATM   58  H13 UNL     1      -7.232   2.265   0.733  1.00  0.00           H  
HETATM   59  H14 UNL     1      -6.002   3.485   0.353  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.171   2.190   2.755  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.921   2.584   2.939  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.747   3.889   2.563  1.00  0.00           H  
HETATM   63  H18 UNL     1      -0.785   5.635  -0.362  1.00  0.00           H  
HETATM   64  H19 UNL     1      -2.370   5.034   0.178  1.00  0.00           H  
HETATM   65  H20 UNL     1      -1.130   5.543   1.455  1.00  0.00           H  
HETATM   66  H21 UNL     1       2.324   2.629  -1.777  1.00  0.00           H  
HETATM   67  H22 UNL     1       6.271   4.153   0.433  1.00  0.00           H  
HETATM   68  H23 UNL     1       6.546   2.392   0.171  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.266   3.083   1.867  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.158  -1.340   1.210  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.897   0.424   1.489  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.250   0.321  -0.317  1.00  0.00           H  
HETATM   73  H28 UNL     1       6.753  -0.816   1.233  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.496  -1.928   1.744  1.00  0.00           H  
HETATM   75  H30 UNL     1       6.327  -3.993   0.777  1.00  0.00           H  
HETATM   76  H31 UNL     1       3.590  -2.548  -0.782  1.00  0.00           H  
HETATM   77  H32 UNL     1       3.726  -1.655  -2.895  1.00  0.00           H  
HETATM   78  H33 UNL     1       4.142  -0.131  -2.081  1.00  0.00           H  
HETATM   79  H34 UNL     1       2.390  -0.459  -2.541  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7    7   21
CONECT    7    8   52
CONECT    8    9    9   44
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   33
CONECT   12   13   30   30
CONECT   13   14   53
CONECT   14   15   28   28
CONECT   15   16   16   54
CONECT   16   17   25
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   55
CONECT   20   21
CONECT   21   56
CONECT   22   23   25   25
CONECT   23   24   24   57
CONECT   25   26
CONECT   26   27   58   59
CONECT   27   60   61   62
CONECT   28   29   30
CONECT   29   63   64   65
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   66
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   67   68   69
CONECT   38   39   44   70
CONECT   39   40   71   72
CONECT   40   41   73   74
CONECT   41   42   42   43
CONECT   43   75
CONECT   44   45   76
CONECT   45   77   78   79
END

HMDB0031149
     RDKit          3D
Phaeophorbide b
 79 84  0  0  0  0  0  0  0  0999 V2000
   -3.6063   -5.5587    0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -4.5335   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -3.5835   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.8688   -0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -5.2328   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216   -2.6539   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7848   -2.6308   -1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -1.7149   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -0.7436    0.2759 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    0.2439    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    1.5218   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    1.9704    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    1.4383    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4759    2.4588    0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    2.4934    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899    1.5560    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3108    0.4101   -0.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3387   -0.3682   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135   -1.6127   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7331   -2.1975   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.6715   -1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684    0.3387   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9387   -0.1596   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -1.2722   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2289    1.4917    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    2.5543    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    2.8229    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7940    3.6776    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    5.0780    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143    3.3380    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    3.8302   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    5.0065   -0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819    2.6224   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907    2.7692   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    2.7089   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    2.9908    0.6928 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.1390    0.8026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4605   -0.6512    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031   -0.2313    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -1.3197    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922   -2.1934   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -2.0144   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8117   -3.4222    0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -1.5626   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.8902   -2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -5.9065    0.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -6.2025    0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6616   -4.3473   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.3886    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -5.9641   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -5.2667   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -3.4794   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.3580    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    3.2912    1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -2.0970   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -0.6107   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7512    0.4827   -0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2320    2.2653    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    3.4853    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.1901    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9207    2.5843    2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    3.8889    2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    5.6353   -0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    5.0337    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    5.5429    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    2.6292   -1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707    4.1528    0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    2.3921    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    3.0825    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -1.3401    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.4243    1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    0.3206   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529   -0.8159    1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -1.9281    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -3.9928    0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.5482   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -1.6545   -2.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1417   -0.1314   -2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3898   -0.4589   -2.5408 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  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  2  0
 25 26  1  0
 26 27  1  0
 14 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  1  0
 44 45  1  0
 20  3  1  0
 21  6  1  0
 44  8  1  0
 33 11  1  0
 30 12  2  0
 25 16  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 13 53  1  0
 15 54  1  0
 19 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 33 66  1  0
 37 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 39 72  1  0
 40 73  1  0
 40 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
 45 78  1  0
 45 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phaeophorbid b	HMDB
Phaeophorbid-b	HMDB
Pheophorbide b	HMDB
3-[16-Ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoate	HMDB

Chemical Formula

C₃₅H₃₄N₄O₆

Average Molecular Weight

606.6677

Monoisotopic Molecular Weight

606.24783484

IUPAC Name

3-[16-ethenyl-11-ethyl-12-formyl-3-(methoxycarbonyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoic acid

Traditional Name

CAS Registry Number

20239-99-0

SMILES

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

InChI Identifier

InChI=1S/C35H34N4O6/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22/h7,11-14,16,20,31,36,39H,1,8-10H2,2-6H3,(H,41,42)/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-

InChI Key

PROPHBCDMQAJMH-DZJPEQLASA-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

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031149)
Cell membrane (HMDB: HMDB0031149)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031149)

Source

Endogenous

Endogenous (HMDB: HMDB0031149)

Plant

Plant (HMDB: HMDB0031149)

Exogenous

Food

Food (HMDB: HMDB0031149)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Exogenous (HMDB: HMDB0031149)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 223 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	3.66	ALOGPS
logP	4.12	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.57	ChemAxon
pKa (Strongest Basic)	6.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.01 m³·mol⁻¹	ChemAxon
Polarizability	68.05 Å³	ChemAxon
Number of Rings	6	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]+	250.536	30932474
DeepCCS	[M-H]-	248.64	30932474
DeepCCS	[M-2H]-	281.923	30932474
DeepCCS	[M+Na]+	256.186	30932474
AllCCS	[M+H]+	243.2	32859911
AllCCS	[M+H-H2O]+	241.8	32859911
AllCCS	[M+NH4]+	244.4	32859911
AllCCS	[M+Na]+	244.8	32859911
AllCCS	[M-H]-	240.8	32859911
AllCCS	[M+Na-2H]-	242.9	32859911
AllCCS	[M+HCOO]-	245.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phaeophorbide b	CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	5829.2	Standard polar	33892256
Phaeophorbide b	CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	3909.1	Standard non polar	33892256
Phaeophorbide b	CCC1=C(C=O)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(C(C(=O)OC)C3=O)=C1/N=C(/C=C3\N/C(=C\2)C(C=C)=C3C)C(C)C1CCC(O)=O	5834.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phaeophorbide b,1TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C)C3C	5425.5	Semi standard non polar	33892256
Phaeophorbide b,1TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O)C3C	5488.9	Semi standard non polar	33892256
Phaeophorbide b,1TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O)C3C	5518.4	Semi standard non polar	33892256
Phaeophorbide b,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5318.1	Semi standard non polar	33892256
Phaeophorbide b,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	4529.9	Standard non polar	33892256
Phaeophorbide b,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C)C3C	5353.4	Semi standard non polar	33892256
Phaeophorbide b,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C)C3C	4594.7	Standard non polar	33892256
Phaeophorbide b,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O)C3C	5428.3	Semi standard non polar	33892256
Phaeophorbide b,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O)C3C	4568.6	Standard non polar	33892256
Phaeophorbide b,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	5279.7	Semi standard non polar	33892256
Phaeophorbide b,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)C3C	4549.6	Standard non polar	33892256
Phaeophorbide b,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5627.9	Semi standard non polar	33892256
Phaeophorbide b,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5636.8	Semi standard non polar	33892256
Phaeophorbide b,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O)C3C	5660.0	Semi standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5664.9	Semi standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1[NH]2)C(C=O)=C4CC)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4865.4	Standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5674.2	Semi standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C=O)=C4CC)[NH]5)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4930.9	Standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	5731.5	Semi standard non polar	33892256
Phaeophorbide b,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)C4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C=O)=C4CC)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C3C	4891.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (Non-derivatized) - 70eV, Positive	splash10-000y-3000090000-4696a8d53f671e406b81	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-9000077000-b5f7fb54e7549b7c6070	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phaeophorbide b GC-MS ("Phaeophorbide b,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	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 - Phaeophorbide b 10V, Positive-QTOF	splash10-000i-0000091000-ad4c9eb1d9f55351a4ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 20V, Positive-QTOF	splash10-06tr-0000090000-7c4e11d874992c1b2aba	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 40V, Positive-QTOF	splash10-0f79-1000980000-023f9eda9ce5d7c7af0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 10V, Negative-QTOF	splash10-0a4i-0000089000-2abd7858c138154838cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 20V, Negative-QTOF	splash10-0a6r-0000091000-a454c3d1d9baadd56799	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 40V, Negative-QTOF	splash10-0aor-4000090000-40e1339bf31b282ea8ed	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 10V, Positive-QTOF	splash10-0a4i-0000098000-f03665ebbef448cbc222	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 20V, Positive-QTOF	splash10-0a71-0000092000-102fb5a28e13a4487bda	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 40V, Positive-QTOF	splash10-014i-0000190000-aa31af6113f03c13aa15	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 10V, Negative-QTOF	splash10-0a4i-0000097000-d323b1852aedc0b74a4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 20V, Negative-QTOF	splash10-0a59-0000090000-6207d407bcc5af75f1b0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phaeophorbide b 40V, Negative-QTOF	splash10-0kai-0000190000-65b27c7ea81257bdf971	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

FDB003161

KNApSAcK ID

Not Available

Chemspider ID

35013325

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

38258

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 Phaeophorbide b (HMDB0031149)

MOL for HMDB0031149 (Phaeophorbide b)

3D MOL for HMDB0031149 (Phaeophorbide b)

3D SDF for HMDB0031149 (Phaeophorbide b)

3D-SDF for HMDB0031149 (Phaeophorbide b)

PDB for HMDB0031149 (Phaeophorbide b)

3D PDB for HMDB0031149 (Phaeophorbide b)

SMILES for HMDB0031149 (Phaeophorbide b)

INCHI for HMDB0031149 (Phaeophorbide b)

Structure for HMDB0031149 (Phaeophorbide b)

3D Structure for HMDB0031149 (Phaeophorbide b)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra