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Showing NP-Card for Anabaenopeptin H (NP0001627)

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Record Information
Version2.0
Created at2020-09-23 01:59:13 UTC
Updated at2021-08-10 02:55:49 UTC
NP-MRD IDNP0001627
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnabaenopeptin H
Provided ByNPAtlasNPAtlas Logo
Description(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Anabaenopeptin H is found in Oscillatoria and Oscillatoria agardhii. Based on a literature review very few articles have been published on (2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoic acid.
Structure
Data?1628564149
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001627 (Anabaenopeptin H)


  Mrv1652307012117043D          

136138  0  0  0  0            999 V2000
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 63134  1  0  0  0  0
 63135  1  0  0  0  0
 64136  1  0  0  0  0
M  END
Download

3D MOL for NP0001627 (Anabaenopeptin H)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   -5.1314    4.5898   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8133    0.6586   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0220    3.1384    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3490    3.5513    1.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0720   -1.4806    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9715   -0.4358   -1.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1358    0.3559   -1.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
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 63135  1  0
 64136  1  0
M  END
Download

3D SDF for NP0001627 (Anabaenopeptin H)


  Mrv1652307012117043D          

136138  0  0  0  0            999 V2000
   -5.1314    4.5898   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    5.0316   -1.2270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8207    4.3610   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1100    4.4742   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.0053   -0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5116    1.9757   -1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.6586   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -0.1746   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8799    0.4788    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9890    1.8883    0.9659 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1346    2.8140    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4592    3.2310    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0220    3.1384    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
FUQPCSMHHDRTPK-KUIUNYDASA-N

> <FORMULA>
C46H70N10O10

> <MOLECULAR_WEIGHT>
923.126

> <EXACT_MASS>
922.527638494

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
100.85886737156827

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.8132266614002956

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.2005052023745

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4892342431633288

> <JCHEM_PKA_STRONGEST_BASIC>
11.277541912073087

> <JCHEM_POLAR_SURFACE_AREA>
320.0

> <JCHEM_REFRACTIVITY>
245.01960000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001627 (Anabaenopeptin H)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   -5.1314    4.5898   -2.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278    5.0316   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207    4.3610   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1100    4.4742   -2.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    3.0053   -0.6261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5116    1.9757   -1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8133    0.6586   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795   -0.1746   -1.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -0.0340    0.2459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8799    0.4788    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890    1.8883    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3870    2.3100    1.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346    2.8140    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4592    3.2310    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0220    3.1384    1.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3490    3.5513    1.8567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2888    2.6324    2.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9849    2.2291    2.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613   -0.4348    1.4067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410   -0.5326    2.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253   -0.7837    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -0.3730    2.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -1.5129    0.7437 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7532   -3.0134    0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -3.3616    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -4.8477    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -5.7018   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -7.0681   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -7.6158    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -9.0094    1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -6.7303    2.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7454   -5.3630    1.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -1.2527    1.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4806    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -1.5124    1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.6837   -0.9617 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1703   -2.6044   -1.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9797   -3.9466   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373   -2.8558   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360   -3.7989   -3.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.4358   -1.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    0.4564   -2.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.7576   -3.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.1320   -1.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1358    0.3559   -1.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3775    0.4115   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4960    1.1580   -2.7256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -0.3408   -1.3210 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853   -0.3262   -1.9741 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7154    0.5046   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8575   -0.0727    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    0.7710    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9314    0.2183    2.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9751    0.4735    3.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1581   -0.0433    4.4842 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    1.3058    2.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3473   -1.6731   -2.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6920   -2.6897   -1.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -1.8269   -2.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    1.9941   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    2.7016   -0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    3.1357    0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    2.0364    1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217    2.5083    1.6365 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883    3.1601    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3961    3.9102    1.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7860    5.5016   -2.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7925    3.8127   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    4.3082   -3.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298    4.9263   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011    6.1639   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1377    5.0220   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.9766   -2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4143    1.8361    3.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249    0.0565    2.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9100   -0.2188    3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5693   -5.3016   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0087   -4.7079    2.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.8675    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -2.3099   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.2651   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -4.6210   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001627 (Anabaenopeptin H)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.131   4.590  -2.227  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.128   5.032  -1.227  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.821   4.361  -1.267  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.110   4.474  -2.599  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.682   3.005  -0.626  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.512   1.976  -1.154  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.813   0.659  -0.840  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.380  -0.175  -1.774  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.489  -0.034   0.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.880   0.479   0.549  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.989   1.888   0.966  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.387   2.310   1.248  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.135   2.814   0.211  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.459   3.231   0.407  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.022   3.138   1.641  0.00  0.00           C+0
HETATM   16  O   UNK     0     -11.349   3.551   1.857  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.289   2.632   2.707  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.985   2.229   2.484  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.761  -0.435   1.407  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.541  -0.533   2.663  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.425  -0.784   1.568  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.923  -0.373   2.694  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.472  -1.513   0.744  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.753  -3.013   0.926  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.134  -3.362   0.498  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.282  -4.848   0.703  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.946  -5.702  -0.322  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.070  -7.068  -0.175  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.534  -7.616   1.002  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.662  -9.009   1.157  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.859  -6.730   2.001  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.745  -5.363   1.883  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.112  -1.253   1.254  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.072  -1.481   0.535  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.165  -1.512   1.202  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.072  -1.684  -0.962  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.170  -2.604  -1.369  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.980  -3.947  -0.661  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.037  -2.856  -2.881  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.136  -3.799  -3.338  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.972  -0.436  -1.650  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.913   0.456  -2.136  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.786   0.758  -3.391  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.038   1.132  -1.484  0.00  0.00           C+0
HETATM   45  N   UNK     0       4.136   0.356  -1.063  0.00  0.00           N+0
HETATM   46  C   UNK     0       5.378   0.412  -1.728  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.496   1.158  -2.726  0.00  0.00           O+0
HETATM   48  N   UNK     0       6.509  -0.341  -1.321  0.00  0.00           N+0
HETATM   49  C   UNK     0       7.785  -0.326  -1.974  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.715   0.505  -1.092  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.857  -0.073   0.284  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.792   0.771   1.142  0.00  0.00           C+0
HETATM   53  N   UNK     0       9.931   0.218   2.472  0.00  0.00           N+0
HETATM   54  C   UNK     0      10.975   0.474   3.177  0.00  0.00           C+0
HETATM   55  N   UNK     0      11.158  -0.043   4.484  0.00  0.00           N+0
HETATM   56  N   UNK     0      11.999   1.306   2.642  0.00  0.00           N+0
HETATM   57  C   UNK     0       8.347  -1.673  -2.210  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.692  -2.690  -1.834  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.573  -1.827  -2.833  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.597   1.994  -0.315  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.295   2.702  -0.609  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.548   3.136   0.624  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.395   2.036   1.075  0.00  0.00           C+0
HETATM   64  N   UNK     0      -1.622   2.508   1.637  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.588   3.160   0.828  0.00  0.00           C+0
HETATM   66  O   UNK     0      -3.396   3.910   1.422  0.00  0.00           O+0
HETATM   67  H   UNK     0      -5.786   5.502  -2.443  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.793   3.813  -1.829  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.627   4.308  -3.167  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.630   4.926  -0.215  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.001   6.164  -1.303  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.138   5.022  -0.576  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.131   3.977  -2.479  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.636   3.950  -3.408  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.934   5.528  -2.810  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.570   2.751  -0.910  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.005   2.370  -2.062  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.798  -1.101  -0.162  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.387   0.439  -0.488  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.427  -0.278   1.100  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.329   2.169   1.841  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.622   2.549   0.157  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.724   2.900  -0.774  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.049   3.629  -0.414  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.513   4.510   2.123  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.751   2.566   3.677  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.414   1.836   3.313  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.425   0.057   2.715  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.828  -1.592   2.871  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.910  -0.219   3.547  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.484  -1.351  -0.324  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.686  -3.182   2.043  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.996  -3.654   0.485  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.914  -2.897   1.113  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.311  -3.191  -0.573  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.569  -5.302  -1.282  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.793  -7.703  -1.010  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.572  -9.405   0.882  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.233  -7.134   2.955  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.009  -4.708   2.684  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.010  -0.868   2.241  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.131  -2.310  -1.109  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.188  -2.265  -1.198  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.439  -4.621  -1.347  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.976  -4.423  -0.467  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.382  -3.852   0.257  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.042  -3.308  -3.029  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.167  -1.883  -3.370  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.236  -3.663  -4.425  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.059  -3.520  -2.824  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.832  -4.843  -3.156  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.061  -0.140  -1.818  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.450   1.884  -2.232  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.087  -0.286  -0.244  0.00  0.00           H+0
HETATM  115  H   UNK     0       6.448  -0.977  -0.471  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.644   0.254  -2.918  0.00  0.00           H+0
HETATM  117  H   UNK     0       9.720   0.554  -1.567  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.354   1.546  -1.002  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.263  -1.093   0.289  0.00  0.00           H+0
HETATM  120  H   UNK     0       7.891  -0.107   0.823  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.823   0.759   0.679  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.506   1.824   1.182  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.819   0.412   5.150  0.00  0.00           H+0
HETATM  124  H   UNK     0      10.657  -0.878   4.830  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.869   2.335   2.624  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.858   0.819   2.283  0.00  0.00           H+0
HETATM  127  H   UNK     0       9.771  -1.296  -3.670  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.441   1.355   0.575  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.398   2.716  -0.063  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.565   3.636  -1.176  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.681   2.104  -1.298  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.241   3.415   1.450  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.072   4.039   0.448  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.190   1.465   1.847  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.541   1.344   0.208  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.791   2.363   2.664  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70   71                                             
CONECT    3    2    4    5   72                                             
CONECT    4    3   73   74   75                                             
CONECT    5    3    6   65   76                                             
CONECT    6    5    7   77                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19   78                                             
CONECT   10    9   11   79   80                                             
CONECT   11   10   12   81   82                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14   83                                                  
CONECT   14   13   15   84                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   85                                                       
CONECT   17   15   18   86                                                  
CONECT   18   17   12   87                                                  
CONECT   19    9   20   21                                                  
CONECT   20   19   88   89   90                                             
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33   91                                             
CONECT   24   23   25   92   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   96                                                  
CONECT   28   27   29   97                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   98                                                       
CONECT   31   29   32   99                                                  
CONECT   32   31   26  100                                                  
CONECT   33   23   34  101                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41  102                                             
CONECT   37   36   38   39  103                                             
CONECT   38   37  104  105  106                                             
CONECT   39   37   40  107  108                                             
CONECT   40   39  109  110  111                                             
CONECT   41   36   42  112                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   60  113                                             
CONECT   45   44   46  114                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  115                                                  
CONECT   49   48   50   57  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   50   52  119  120                                             
CONECT   52   51   53  121  122                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  123  124                                                  
CONECT   56   54  125  126                                                  
CONECT   57   49   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57  127                                                       
CONECT   60   44   61  128  129                                             
CONECT   61   60   62  130  131                                             
CONECT   62   61   63  132  133                                             
CONECT   63   62   64  134  135                                             
CONECT   64   63   65  136                                                  
CONECT   65   64   66    5                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    2                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    6                                                            
CONECT   78    9                                                            
CONECT   79   10                                                            
CONECT   80   10                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   16                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   20                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   33                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   40                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   56                                                            
CONECT  126   56                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   61                                                            
CONECT  131   61                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   64                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  276    0
END
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3D PDB for NP0001627 (Anabaenopeptin H)

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SMILES for NP0001627 (Anabaenopeptin H)
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
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INCHI for NP0001627 (Anabaenopeptin H)
InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-2,5,11,14-tetrahydroxy-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)-5-carbamimidamidopentanoateGenerator
Chemical FormulaC46H70N10O10
Average Mass923.1260 Da
Monoisotopic Mass922.52764 Da
IUPAC Name(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid
Traditional Name(2S)-2-({[(3S,6S,9S,12S,15R)-3,12-bis[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-5-[(diaminomethylidene)amino]pentanoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]([H])(N([H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]
InChI Identifier
InChI=1S/C46H70N10O10/c1-6-27(3)37-41(61)49-25-9-8-11-33(52-46(66)53-35(44(64)65)12-10-26-50-45(47)48)39(59)54-38(28(4)7-2)42(62)51-34(23-17-29-13-19-31(57)20-14-29)43(63)56(5)36(40(60)55-37)24-18-30-15-21-32(58)22-16-30/h13-16,19-22,27-28,33-38,57-58H,6-12,17-18,23-26H2,1-5H3,(H,49,61)(H,51,62)(H,54,59)(H,55,60)(H,64,65)(H4,47,48,50)(H2,52,53,66)/t27-,28-,33+,34-,35-,36-,37-,38-/m0/s1
InChI KeyFUQPCSMHHDRTPK-KUIUNYDASA-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
OscillatoriaNPAtlas
Planktothrix agardhii-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Macrolactam
    • 

  • N-carbamoyl-alpha-amino acid
    • 

  • N-carbamoyl-alpha-amino acid or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Carboxamide group
    • 

  • Guanidine
    • 

  • Lactam
    • 

  • Carbonic acid derivative
    • 

  • Secondary carboxylic acid amide
    • 

  • Urea
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid
    • 

  • Carboximidamide
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.63ALOGPS
logP0.81ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.49ChemAxon
pKa (Strongest Basic)11.28ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area320 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity245.02 m³·mol⁻¹ChemAxon
Polarizability100.86 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003830  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10184079  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21575383  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References