NP-MRD: Showing NP-Card for Stictamide B (NP0009942)

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Record Information

Version

2.0

Created at

2021-01-05 19:37:42 UTC

Updated at

2021-07-15 17:04:41 UTC

NP-MRD ID

NP0009942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stictamide B

Provided By

NPAtlas

Description

Stictamide B belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Stictamide B is found in Sticta sp. Based on a literature review very few articles have been published on Stictamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

 96 98  0  0  0  0            999 V2000
   -6.7818    3.2763    2.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    3.9071    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    5.1746    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    3.4152    2.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    4.1070    2.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3378    3.1026    1.6088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0628    2.6069    0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1379    1.5908   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8251    1.1133   -1.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.1715   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.8902   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.6760   -2.7085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8178   -1.9750   -2.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9125   -1.8556   -1.4749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5863   -3.1974   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -3.4786   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8803    2.2910   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.7841   -1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    2.4358    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    3.1381   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2817   -2.0984    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5473   -4.9314   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2239   -2.2913   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5219   -1.5912   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6780   -1.1129   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9857   -2.7397   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100   -4.9470   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7759    2.5368    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7824    0.9495    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5975   -1.5855    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9368   -2.6524    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120353D          

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 31 81  1  0  0  0  0
 32 82  1  0  0  0  0
 33 83  1  6  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 38 87  1  0  0  0  0
 39 88  1  6  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 42 91  1  0  0  0  0
 43 92  1  0  0  0  0
 45 93  1  0  0  0  0
 46 94  1  0  0  0  0
 47 95  1  0  0  0  0
 50 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009942

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H46N6O8/c37-36(38)39-19-5-9-28(40-32(46)10-4-8-23-11-15-26(43)16-12-23)34(48)42-29(20-24-6-2-1-3-7-24)31(45)22-33(47)41-30(35(49)50)21-25-13-17-27(44)18-14-25/h1-3,6-7,11-18,28-31,43-45H,4-5,8-10,19-22H2,(H,40,46)(H,41,47)(H,42,48)(H,49,50)(H4,37,38,39)/t28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
ORWSPLPFCCECQV-BHSUFKTOSA-N

> <FORMULA>
C36H46N6O8

> <MOLECULAR_WEIGHT>
690.798

> <EXACT_MASS>
690.337712465

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.50181236760677

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,4S)-4-[(2R)-5-[(diaminomethylidene)amino]-2-[4-(4-hydroxyphenyl)butanamido]pentanamido]-3-hydroxy-5-phenylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.4406140165522946

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.194854712292235

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.225157864365936

> <JCHEM_PKA_STRONGEST_BASIC>
10.907985797541023

> <JCHEM_POLAR_SURFACE_AREA>
249.68999999999997

> <JCHEM_REFRACTIVITY>
185.37940000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,4S)-4-[(2R)-5-[(diaminomethylidene)amino]-2-[4-(4-hydroxyphenyl)butanamido]pentanamido]-3-hydroxy-5-phenylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 98  0  0  0  0  0  0  0  0999 V2000
   -6.7818    3.2763    2.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    3.9071    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    5.1746    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    3.4152    2.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    4.1070    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    3.1026    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    2.6069    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    1.5908   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8251    1.1133   -1.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.1715   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.8902   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.6760   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.9750   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -1.8556   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863   -3.1974   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -3.4786   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2655   -4.6975   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -5.5950   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -6.8344   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671   -5.3183   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406   -4.1048   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    2.2910   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.7841   -1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    2.4358    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    3.1381   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8891    4.1401    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    3.6583    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    3.2853    2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    2.8293    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.7344    4.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    3.1119    4.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.5714    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.2341   -0.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    2.9646   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.9236    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.0994   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.5786   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.1956   -0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.9745   -0.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2817   -2.0984    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -2.8779   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.2419   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -4.9375   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -4.2628   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.9314   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   -2.8997   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -2.1854   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -3.2404   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.5038   -1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -4.1741   -2.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    2.6137    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521    3.4624    3.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    5.9762    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    5.3166    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    4.9361    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    4.4275    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    2.3133    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    3.7275    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    3.4291   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.0367    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.7664    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.6971   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8209   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    0.0556   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.2913   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -2.7799   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -1.5912   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6780   -1.1129   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9857   -2.7397   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100   -4.9470   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -7.6212   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -6.0418    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -3.8887    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.9955    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    3.7657   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    4.6838    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    4.9806    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    3.3511    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.5368    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.3733    5.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    3.0297    5.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    3.8469    3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.9577   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    3.5966   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9495    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    0.2965   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.5855    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.3581   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.6524    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -1.1163    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -4.7895    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028   -6.0012   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5969   -5.9398   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430   -2.3278   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -1.1194   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -5.1534   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 18 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 39 48  1  0
 48 49  2  0
 48 50  1  0
 21 15  1  0
 32 27  1  0
 47 41  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
  9 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 16 69  1  0
 17 70  1  0
 19 71  1  0
 20 72  1  0
 21 73  1  0
 24 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  6
 34 84  1  0
 35 85  1  0
 35 86  1  0
 38 87  1  0
 39 88  1  6
 40 89  1  0
 40 90  1  0
 42 91  1  0
 43 92  1  0
 45 93  1  0
 46 94  1  0
 47 95  1  0
 50 96  1  0
M  END

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  N   UNK     0      -6.782   3.276   2.809  0.00  0.00           N+0
HETATM    2  C   UNK     0      -5.564   3.907   2.476  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.615   5.175   1.811  0.00  0.00           N+0
HETATM    4  N   UNK     0      -4.413   3.415   2.735  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.219   4.107   2.369  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.338   3.103   1.609  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.063   2.607   0.386  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.138   1.591  -0.316  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.825   1.113  -1.513  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.410  -0.172  -1.512  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.344  -0.890  -0.489  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.098  -0.676  -2.708  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.818  -1.975  -2.503  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.912  -1.856  -1.475  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.586  -3.197  -1.342  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.645  -3.479  -2.176  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.265  -4.697  -2.060  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.815  -5.595  -1.122  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.479  -6.834  -1.035  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.767  -5.318  -0.295  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.141  -4.105  -0.402  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.880   2.291  -0.639  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.818   2.784  -1.819  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.216   2.436   0.252  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.440   3.138  -0.067  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.889   4.140   0.924  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.185   3.658   2.283  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.469   3.285   2.608  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.767   2.829   3.871  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.801   2.734   4.830  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.524   3.112   4.486  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.206   3.571   3.226  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.492   2.234  -0.633  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.639   2.965  -0.866  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.673   0.924   0.048  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.731   0.099  -0.582  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.336   0.579  -1.565  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.106  -1.196  -0.150  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.139  -1.974  -0.789  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.282  -2.098   0.199  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.394  -2.878  -0.367  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.443  -4.242  -0.182  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.497  -4.938  -0.729  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.480  -4.263  -1.448  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.547  -4.931  -2.008  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.405  -2.900  -1.617  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.356  -2.185  -1.077  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.671  -3.240  -1.337  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.427  -3.504  -1.167  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.402  -4.174  -2.007  0.00  0.00           O+0
HETATM   51  H   UNK     0      -7.220   2.614   2.142  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.252   3.462   3.714  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.018   5.976   2.326  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.265   5.317   0.840  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.384   4.936   1.637  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.651   4.428   3.257  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.985   2.313   2.269  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.443   3.728   1.319  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.316   3.429  -0.310  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.962   2.037   0.685  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.066   0.766   0.392  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.897   1.697  -2.372  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.314  -0.821  -3.498  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.856   0.056  -3.067  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.224  -2.291  -3.490  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.126  -2.780  -2.163  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.522  -1.591  -0.486  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.678  -1.113  -1.806  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.986  -2.740  -2.918  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.110  -4.947  -2.711  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.168  -7.621  -1.589  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.449  -6.042   0.421  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.313  -3.889   0.254  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.129   1.996   1.192  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.125   3.766  -0.984  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.813   4.684   0.551  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.150   4.981   1.034  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.273   3.351   1.851  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.776   2.537   4.128  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.015   2.373   5.843  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.754   3.030   5.270  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.184   3.847   3.044  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.136   1.958  -1.691  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.568   3.597  -1.607  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.782   0.950   1.144  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.728   0.297  -0.097  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.598  -1.585   0.672  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.543  -1.358  -1.638  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.937  -2.652   1.124  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.612  -1.116   0.578  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.686  -4.790   0.375  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.603  -6.001  -0.627  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.597  -5.940  -1.879  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.143  -2.328  -2.167  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.270  -1.119  -1.192  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.205  -5.153  -2.068  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54                                                  
CONECT    4    2    5                                                       
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   59   60                                             
CONECT    8    7    9   22   61                                             
CONECT    9    8   10   62                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   21                                                  
CONECT   16   15   17   69                                                  
CONECT   17   16   18   70                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   71                                                       
CONECT   20   18   21   72                                                  
CONECT   21   20   15   73                                                  
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   74                                                  
CONECT   25   24   26   33   75                                             
CONECT   26   25   27   76   77                                             
CONECT   27   26   28   32                                                  
CONECT   28   27   29   78                                                  
CONECT   29   28   30   79                                                  
CONECT   30   29   31   80                                                  
CONECT   31   30   32   81                                                  
CONECT   32   31   27   82                                                  
CONECT   33   25   34   35   83                                             
CONECT   34   33   84                                                       
CONECT   35   33   36   85   86                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   87                                                  
CONECT   39   38   40   48   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   40   42   47                                                  
CONECT   42   41   43   91                                                  
CONECT   43   42   44   92                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44   93                                                       
CONECT   46   44   47   94                                                  
CONECT   47   46   41   95                                                  
CONECT   48   39   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   96                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   45                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   50                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

RDKit          3D

96 98  0  0  0  0  0  0  0  0999 V2000
   -6.7818    3.2763    2.8093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5643    3.9071    2.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6149    5.1746    1.8114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4134    3.4152    2.7352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    4.1070    2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    3.1026    1.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    2.6069    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379    1.5908   -0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8251    1.1133   -1.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4096   -0.1715   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -0.8902   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.6760   -2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.9750   -2.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9125   -1.8556   -1.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863   -3.1974   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6450   -3.4786   -2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2655   -4.6975   -2.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8154   -5.5950   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4788   -6.8344   -1.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7671   -5.3183   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1406   -4.1048   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    2.2910   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    2.7841   -1.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    2.4358    0.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    3.1381   -0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8891    4.1401    0.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1851    3.6583    2.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    3.2853    2.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665    2.8293    3.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.7344    4.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    3.1119    4.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    3.5714    3.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    2.2341   -0.6325 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6386    2.9646   -0.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    0.9236    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.0994   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358    0.5786   -1.5651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.1956   -0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -1.9745   -0.7889 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2817   -2.0984    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -2.8779   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431   -4.2419   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971   -4.9375   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799   -4.2628   -1.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473   -4.9314   -2.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4045   -2.8997   -1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -2.1854   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -3.2404   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4269   -3.5038   -1.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -4.1741   -2.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2204    2.6137    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521    3.4624    3.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175    5.9762    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    5.3166    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835    4.9361    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    4.4275    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    2.3133    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4429    3.7275    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    3.4291   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.0367    0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0663    0.7664    0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.6971   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3141   -0.8209   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8564    0.0556   -3.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239   -2.2913   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1256   -2.7799   -2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219   -1.5912   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6780   -1.1129   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9857   -2.7397   -2.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1100   -4.9470   -2.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1679   -7.6212   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -6.0418    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129   -3.8887    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    1.9955    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    3.7657   -0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    4.6838    0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    4.9806    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726    3.3511    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7759    2.5368    4.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    2.3733    5.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    3.0297    5.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1835    3.8469    3.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358    1.9577   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    3.5966   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7824    0.9495    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280    0.2965   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -1.5855    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5435   -1.3581   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.6524    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123   -1.1163    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -4.7895    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6028   -6.0012   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5969   -5.9398   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430   -2.3278   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -1.1194   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -5.1534   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 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
 18 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
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 38 39  1  0
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 44 45  1  0
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 46 47  2  0
 39 48  1  0
 48 49  2  0
 48 50  1  0
 21 15  1  0
 32 27  1  0
 47 41  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
  9 62  1  0
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 16 69  1  0
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 38 87  1  0
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 46 94  1  0
 47 95  1  0
 50 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(3S,4S)-4-{[(2R)-5-carbamimidamido-1-hydroxy-2-{[1-hydroxy-4-(4-hydroxyphenyl)butylidene]amino}pentylidene]amino}-1,3-dihydroxy-5-phenylpentylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₃₆H₄₆N₆O₈

Average Mass

690.7980 Da

Monoisotopic Mass

690.33771 Da

IUPAC Name

(2S)-2-[(3S,4S)-4-[(2R)-5-[(diaminomethylidene)amino]-2-[4-(4-hydroxyphenyl)butanamido]pentanamido]-3-hydroxy-5-phenylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(3S,4S)-4-[(2R)-5-[(diaminomethylidene)amino]-2-[4-(4-hydroxyphenyl)butanamido]pentanamido]-3-hydroxy-5-phenylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

NC(N)=NCCC[C@@H](NC(=O)CCCC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](O)CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C36H46N6O8/c37-36(38)39-19-5-9-28(40-32(46)10-4-8-23-11-15-26(43)16-12-23)34(48)42-29(20-24-6-2-1-3-7-24)31(45)22-33(47)41-30(35(49)50)21-25-13-17-27(44)18-14-25/h1-3,6-7,11-18,28-31,43-45H,4-5,8-10,19-22H2,(H,40,46)(H,41,47)(H,42,48)(H,49,50)(H4,37,38,39)/t28-,29+,30+,31+/m1/s1

InChI Key

ORWSPLPFCCECQV-BHSUFKTOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sticta sp.	NPAtlas	21500817

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Gamma amino acid or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Guanidine
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.57	ALOGPS
logP	0.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	10.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	249.69 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	185.38 m³·mol⁻¹	ChemAxon
Polarizability	74.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011117

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25948197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53306462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Stictamide B (NP0009942)

MOL for NP0009942 (Stictamide B)

3D MOL for NP0009942 (Stictamide B)

3D SDF for NP0009942 (Stictamide B)

3D-SDF for NP0009942 (Stictamide B)

PDB for NP0009942 (Stictamide B)

3D PDB for NP0009942 (Stictamide B)

SMILES for NP0009942 (Stictamide B)

INCHI for NP0009942 (Stictamide B)

Structure for NP0009942 (Stictamide B)

3D Structure for NP0009942 (Stictamide B)