Np mrd loader

Showing NP-Card for 132-hydroxy-(132-S)-phaeophytin A (NP0019587)

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Record Information
Version2.0
Created at2021-01-06 05:04:30 UTC
Updated at2021-07-15 17:31:22 UTC
NP-MRD IDNP0019587
Secondary Accession NumbersNone
Natural Product Identification
Common Name132-hydroxy-(132-S)-phaeophytin A
Provided ByNPAtlasNPAtlas Logo
Description 132-hydroxy-(132-S)-phaeophytin A is found in Nodosilinea sp. LEGE 06001.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)


  Mrv1652307042107483D          

139144  0  0  0  0            999 V2000
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 57128  1  0  0  0  0
 58129  1  0  0  0  0
 58130  1  0  0  0  0
 58131  1  0  0  0  0
 62132  1  0  0  0  0
 62133  1  0  0  0  0
 63134  1  0  0  0  0
 63135  1  0  0  0  0
 63136  1  0  0  0  0
 65137  1  0  0  0  0
 65138  1  0  0  0  0
 65139  1  0  0  0  0
M  END
Download

3D MOL for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -9.5022    3.6523    3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    3.4567    3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    2.3060    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    2.0680    2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.0419    3.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.7776    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1919    0.2370    2.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052    1.0984    2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    0.7074    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0089    0.1901    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5256    0.4738    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2643   -0.1367   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070    0.0512   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    0.3220   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9695    1.0880   -3.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666    1.8800   -4.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.9627   -3.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    1.2658   -3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    2.0821   -4.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.6153   -2.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6646    1.7577   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.0909   -3.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.1404   -4.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4425   -4.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.1377   -5.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282   -0.2051   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359   -1.0577   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.2847    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.9273    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.0033    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -1.9038    0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0742   -3.1947    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -1.9912   -0.6885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4388   -1.9763   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.9154   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7141    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    0.3954    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -1.8183    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.6699    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.8237    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.3648    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -2.7824    2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.6104    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -1.3950    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.9419    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.7579    1.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9036    0.2792    2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.7742    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.2358    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5854    0.1444    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    0.3370    1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4890    1.7522    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9955   -0.0348    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7610    0.5595   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3530    0.2947   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    1.0252   -2.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2184    2.4941   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666    0.7195   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.0870   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863   -0.2901   -1.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3333   -0.8866   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3359   -1.6684   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0999   -0.7798   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1758   -0.6896    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0260   -1.2491    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909    4.5841    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2962    3.0114    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    4.2369    4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.1185    4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    2.7544    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    4.0207    2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0545    0.8209    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6354    0.0072   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7302    2.9509   -4.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    1.5008   -4.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3033    0.4947   -6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7736   -1.6599    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    0.2521    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.5677    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -3.6835    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.9327    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -3.8622    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -3.0485   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5810   -1.0973   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6779   -2.6874    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
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 65139  1  0
M  END
Download

3D SDF for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)


  Mrv1652307042107483D          

139144  0  0  0  0            999 V2000
   -9.5022    3.6523    3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    3.4567    3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    2.3060    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    2.0680    2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.0419    3.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.7776    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1919    0.2370    2.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052    1.0984    2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    0.7074    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0089    0.1901    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5256    0.4738    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2643   -0.1367   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0019587

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=NC(\C([H])=C4/N=C(/C(/[H])=C5\N=C(\C(\[H])=C6/N([H])\C(=C3\[C@@]1(O[H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]6([H])C([H])([H])[H])C(=C5C([H])=C([H])[H])C([H])([H])[H])C(=C4C([H])([H])C([H])([H])[H])C([H])([H])[H])=C2C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,51-50+/t32-,33-,37+,41+,55+/m1/s1

> <INCHI_KEY>
ANULOQJFHWWWDL-MZSVBDCPSA-N

> <FORMULA>
C55H74N4O6

> <MOLECULAR_WEIGHT>
887.219

> <EXACT_MASS>
886.560836119

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
108.1105409538256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

> <ALOGPS_LOGP>
8.50

> <JCHEM_LOGP>
7.961578583583145

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.92180115933829

> <JCHEM_PKA_STRONGEST_ACIDIC>
-9.72597773258887

> <JCHEM_PKA_STRONGEST_BASIC>
16.071260139620644

> <JCHEM_POLAR_SURFACE_AREA>
142.17000000000002

> <JCHEM_REFRACTIVITY>
271.1763000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)

     RDKit          3D

139144  0  0  0  0  0  0  0  0999 V2000
   -9.5022    3.6523    3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2205    3.4567    3.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5972    2.3060    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2727    2.0680    2.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2268    3.0419    3.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0514    0.7776    2.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1919    0.2370    2.1348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2052    1.0984    2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    0.7074    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0089    0.1901    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5256    0.4738    0.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2643   -0.1367   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9070    0.0512   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5174    0.3220   -2.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9695    1.0880   -3.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666    1.8800   -4.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.9627   -3.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3069    1.2658   -3.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    2.0821   -4.8763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.6153   -2.9100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6646    1.7577   -2.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4385   -0.0909   -3.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8341   -1.1404   -4.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024    0.4425   -4.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.1377   -5.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0282   -0.2051   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359   -1.0577   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686   -1.2847    0.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.9273    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.0033    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6475   -1.9038    0.8503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0742   -3.1947    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990   -1.9912   -0.6885 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4388   -1.9763   -1.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.9154   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.7141    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    0.3954    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2174   -1.8183    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3997   -1.6699    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.8237    1.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.3648    2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209   -2.7824    2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -0.6104    2.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -1.3950    1.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.9419    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -0.7579    1.9604 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9036    0.2792    2.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   -0.7742    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1300    0.2358    0.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5854    0.1444    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5937    0.3370    1.0858 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4890    1.7522    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9955   -0.0348    0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7610    0.5595   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3530    0.2947   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    1.0252   -2.6445 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2184    2.4941   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9666    0.7195   -4.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    0.0870   -2.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4863   -0.2901   -1.8482 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3333   -0.8866   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3359   -1.6684   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0999   -0.7798   -2.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1758   -0.6896    0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0260   -1.2491    1.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8909    4.5841    4.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2962    3.0114    3.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5749    4.2369    4.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336    3.1185    4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302    2.7544    3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4743    4.0207    2.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0545    0.8209    3.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6354    0.0072   -3.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7302    2.9509   -4.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7273    1.5008   -4.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2048    1.7372   -5.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    2.3596   -5.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487    2.2764   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.4947   -6.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -0.0108   -4.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4942   -1.2014   -5.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7736   -1.6599    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    0.2521    2.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -1.5677    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -3.6835    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.9327    2.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1972   -3.8622    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210   -3.0485   -0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -2.4143   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -2.8752   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915    0.0859   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -1.0973   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -1.2456    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -2.6874    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290    0.1917    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -3.5135    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -2.8692    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -3.0067    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -0.5809    3.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    0.4003    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -1.4889    0.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0327   -2.4377    1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905    0.0195    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7400   -1.7186    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -1.7520    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -0.1093    3.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    1.0233    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.9265    2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563   -0.8019    2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8541   -1.7993    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    0.0438   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631    1.2841    0.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6485    1.0455   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8045   -0.7267   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3505   -0.2893    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4503    2.0070    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8174    2.4205    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2066    1.8956    2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    0.0135    1.7402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934   -1.1782    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9283    1.6652   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8259    0.1566   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5091   -0.8049   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3534    0.7060   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3053    3.1133   -3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9430    2.8431   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9570   -1.6656    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END
Download

PDB for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.502   3.652   3.743  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.220   3.457   3.660  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.597   2.306   3.101  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.273   2.068   2.979  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.227   3.042   3.421  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.051   0.778   2.377  0.00  0.00           C+0
HETATM    7  N   UNK     0      -7.192   0.237   2.135  0.00  0.00           N+0
HETATM    8  C   UNK     0      -8.205   1.098   2.545  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.469   0.707   2.404  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.009   0.190   1.158  0.00  0.00           C+0
HETATM   11  N   UNK     0      -9.526   0.474   0.012  0.00  0.00           N+0
HETATM   12  C   UNK     0     -10.264  -0.137  -1.015  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.907   0.051  -2.300  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.517   0.322  -2.642  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.970   1.088  -3.606  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.667   1.880  -4.625  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.521   0.963  -3.418  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.307   1.266  -3.799  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.024   2.082  -4.876  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.263   0.615  -2.910  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.665   1.758  -2.370  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.438  -0.091  -3.885  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.834  -1.140  -4.416  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.202   0.443  -4.203  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.323  -0.138  -5.118  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.028  -0.205  -1.950  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.836  -1.058  -0.965  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.769  -1.285   0.115  0.00  0.00           N+0
HETATM   29  C   UNK     0      -4.807  -0.927   1.120  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.848  -0.003   2.021  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.648  -1.904   0.850  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.074  -3.195   1.506  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.699  -1.991  -0.689  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.439  -1.976  -1.334  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.421  -0.915  -1.288  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.789  -0.714   0.068  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.779   0.395   0.594  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.217  -1.818   0.697  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.400  -1.670   1.951  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.637  -0.824   1.854  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.780  -1.365   2.218  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.821  -2.782   2.716  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.103  -0.610   2.129  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.954  -1.395   1.210  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.308  -0.942   0.865  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.310  -0.758   1.960  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.904   0.279   2.907  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.730  -0.774   1.478  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.130   0.236   0.488  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.585   0.144   0.049  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.594   0.337   1.086  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.489   1.752   1.687  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.995  -0.035   0.806  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.761   0.560  -0.291  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.353   0.295  -1.694  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.321   1.025  -2.644  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.218   2.494  -2.322  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.967   0.720  -4.082  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.390   0.087  -2.307  0.00  0.00           C+0
HETATM   60  N   UNK     0      -7.486  -0.290  -1.848  0.00  0.00           N+0
HETATM   61  C   UNK     0     -11.333  -0.887  -0.380  0.00  0.00           C+0
HETATM   62  C   UNK     0     -12.336  -1.668  -1.130  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.100  -0.780  -2.072  0.00  0.00           C+0
HETATM   64  C   UNK     0     -11.176  -0.690   0.912  0.00  0.00           C+0
HETATM   65  C   UNK     0     -12.026  -1.249   1.995  0.00  0.00           C+0
HETATM   66  H   UNK     0      -9.891   4.584   4.199  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.296   3.011   3.402  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.575   4.237   4.055  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.134   3.119   4.517  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.230   2.754   3.035  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.474   4.021   2.935  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.055   0.821   3.331  0.00  0.00           H+0
HETATM   73  H   UNK     0     -10.635   0.007  -3.094  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.730   2.951  -4.324  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.727   1.501  -4.715  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.205   1.737  -5.610  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.100   2.360  -5.150  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.349   2.276  -1.890  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.303   0.495  -6.051  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.292  -0.011  -4.678  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.494  -1.201  -5.314  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.774  -1.660   0.230  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.928   0.252   2.591  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.735  -1.568   1.267  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.816  -3.684   0.834  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.548  -2.933   2.494  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.197  -3.862   1.662  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.121  -3.049  -0.863  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.554  -2.414  -2.381  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.833  -2.875  -0.891  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.792   0.086  -1.560  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.581  -1.097  -2.029  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.272  -1.246   2.716  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.678  -2.687   2.281  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.629   0.192   1.501  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.572  -3.514   1.942  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.145  -2.869   3.619  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.834  -3.007   3.157  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.429  -0.581   3.191  0.00  0.00           H+0
HETATM  100  H   UNK     0       3.848   0.400   1.816  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.383  -1.489   0.246  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.033  -2.438   1.672  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.191   0.020   0.267  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.740  -1.719   0.159  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.242  -1.752   2.545  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.604  -0.109   3.902  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.707   1.023   3.161  0.00  0.00           H+0
HETATM  108  H   UNK     0       6.068   0.927   2.553  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.456  -0.802   2.313  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.854  -1.799   0.994  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.556   0.044  -0.467  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.863   1.284   0.733  0.00  0.00           H+0
HETATM  113  H   UNK     0      10.649   1.046  -0.660  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.805  -0.727  -0.583  0.00  0.00           H+0
HETATM  115  H   UNK     0      11.351  -0.289   2.030  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.450   2.007   1.910  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.817   2.421   0.846  0.00  0.00           H+0
HETATM  118  H   UNK     0      12.207   1.896   2.488  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.640   0.014   1.740  0.00  0.00           H+0
HETATM  120  H   UNK     0      12.993  -1.178   0.627  0.00  0.00           H+0
HETATM  121  H   UNK     0      13.928   1.665  -0.181  0.00  0.00           H+0
HETATM  122  H   UNK     0      14.826   0.157  -0.203  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.333   0.520  -1.923  0.00  0.00           H+0
HETATM  124  H   UNK     0      13.509  -0.805  -1.955  0.00  0.00           H+0
HETATM  125  H   UNK     0      15.353   0.706  -2.405  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.305   3.113  -3.255  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.943   2.843  -1.560  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.208   2.765  -1.895  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.888   0.745  -4.253  0.00  0.00           H+0
HETATM  130  H   UNK     0      14.393  -0.294  -4.319  0.00  0.00           H+0
HETATM  131  H   UNK     0      14.556   1.437  -4.704  0.00  0.00           H+0
HETATM  132  H   UNK     0     -11.777  -2.470  -1.667  0.00  0.00           H+0
HETATM  133  H   UNK     0     -12.983  -2.170  -0.389  0.00  0.00           H+0
HETATM  134  H   UNK     0     -14.188  -0.884  -1.858  0.00  0.00           H+0
HETATM  135  H   UNK     0     -12.854  -1.049  -3.120  0.00  0.00           H+0
HETATM  136  H   UNK     0     -12.839   0.286  -1.950  0.00  0.00           H+0
HETATM  137  H   UNK     0     -11.480  -1.996   2.605  0.00  0.00           H+0
HETATM  138  H   UNK     0     -12.254  -0.415   2.696  0.00  0.00           H+0
HETATM  139  H   UNK     0     -12.957  -1.666   1.577  0.00  0.00           H+0
CONECT    1    2   66   67                                                  
CONECT    2    1    3   68                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   69   70   71                                             
CONECT    6    4    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9    3                                                  
CONECT    9    8   10   72                                                  
CONECT   10    9   11   64                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   61                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   74   75   76                                             
CONECT   17   15   18   59                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   77                                                       
CONECT   20   18   21   22   26                                             
CONECT   21   20   78                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   79   80   81                                             
CONECT   26   20   27   59                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29    6   83                                                  
CONECT   31   29   32   33   84                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   34   27   88                                             
CONECT   34   33   35   89   90                                             
CONECT   35   34   36   91   92                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   93   94                                             
CONECT   40   39   41   95                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   96   97   98                                             
CONECT   43   41   44   99  100                                             
CONECT   44   43   45  101  102                                             
CONECT   45   44   46  103  104                                             
CONECT   46   45   47   48  105                                             
CONECT   47   46  106  107  108                                             
CONECT   48   46   49  109  110                                             
CONECT   49   48   50  111  112                                             
CONECT   50   49   51  113  114                                             
CONECT   51   50   52   53  115                                             
CONECT   52   51  116  117  118                                             
CONECT   53   51   54  119  120                                             
CONECT   54   53   55  121  122                                             
CONECT   55   54   56  123  124                                             
CONECT   56   55   57   58  125                                             
CONECT   57   56  126  127  128                                             
CONECT   58   56  129  130  131                                             
CONECT   59   26   60   17                                                  
CONECT   60   59   14                                                       
CONECT   61   12   62   64                                                  
CONECT   62   61   63  132  133                                             
CONECT   63   62  134  135  136                                             
CONECT   64   61   65   10                                                  
CONECT   65   64  137  138  139                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    5                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    9                                                            
CONECT   73   13                                                            
CONECT   74   16                                                            
CONECT   75   16                                                            
CONECT   76   16                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   47                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   49                                                            
CONECT  113   50                                                            
CONECT  114   50                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   52                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   53                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   57                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   58                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   65                                                            
CONECT  138   65                                                            
CONECT  139   65                                                            
MASTER        0    0    0    0    0    0    0    0  139    0  288    0
END
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3D PDB for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)

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SMILES for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)
[H]OC1=C2C3=NC(\C([H])=C4/N=C(/C(/[H])=C5\N=C(\C(\[H])=C6/N([H])\C(=C3\[C@@]1(O[H])C(=O)OC([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C(=O)OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]6([H])C([H])([H])[H])C(=C5C([H])=C([H])[H])C([H])([H])[H])C(=C4C([H])([H])C([H])([H])[H])C([H])([H])[H])=C2C([H])([H])[H]
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INCHI for NP0019587 (132-hydroxy-(132-S)-phaeophytin A)
InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,51-50+/t32-,33-,37+,41+,55+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC55H74N4O6
Average Mass887.2190 Da
Monoisotopic Mass886.56084 Da
IUPAC Namemethyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Traditional Namemethyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
CAS Registry NumberNot Available
SMILES
CCC1=C(C)C2=N/C/1=C\C1=C(C)C3=C(O)[C@](O)(C(=O)OC)\C(=C4\N\C(=C/C5=N/C(=C\2)/C(C=C)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C3=N1
InChI Identifier
InChI=1S/C55H74N4O6/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)51(58-44)50-52-49(53(61)55(50,63)54(62)64-12)38(11)45(59-52)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,58,61,63H,1,14-25,27H2,2-12H3/b34-26+,44-28-,46-29-,47-30-,51-50+/t32-,33-,37+,41+,55+/m1/s1
InChI KeyANULOQJFHWWWDL-MZSVBDCPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nodosilinea sp. LEGE 06001NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.5ALOGPS
logP7.96ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)-9.7ChemAxon
pKa (Strongest Basic)16.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area142.17 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity271.18 m³·mol⁻¹ChemAxon
Polarizability108.11 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References