NP-MRD: Showing NP-Card for fatuamide b (NP0333789)

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Record Information

Version

2.0

Created at

2024-09-08 21:46:14 UTC

Updated at

2025-12-21 01:41:04 UTC

NP-MRD ID

NP0333789

Natural Product DOI

https://doi.org/10.57994/3267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fatuamide b

Description

Fatuamide b belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on fatuamide b.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242300182D          

 94 98  0  0  1  0            999 V2000
    0.1666   -7.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -6.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1388   -6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -6.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2882   -5.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -5.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -5.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -6.5231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0572   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502   -5.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -5.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.7411   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.7475   -7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  8 12  1  0  0  0  0
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M  END


  Mrv2104 05242300182D          

 94 98  0  0  1  0            999 V2000
    0.1666   -7.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183   -6.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2502   -5.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5217   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3286   -5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7411   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1891   -6.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3606   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1452   -7.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7475   -7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  6  0  0  0
 10 14  1  1  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 57 61  1  0  0  0  0
 56 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 64 73  2  0  0  0  0
 62 74  2  0  0  0  0
 54 75  2  0  0  0  0
 53 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 51 79  2  0  0  0  0
 43 80  2  0  0  0  0
 40 81  2  0  0  0  0
 27 82  2  0  0  0  0
 25 83  1  6  0  0  0
 23 84  1  6  0  0  0
 22 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 86 91  1  0  0  0  0
 20 92  2  0  0  0  0
 17 93  1  1  0  0  0
 15 94  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0333789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@H](C)C[C@@H](C)CCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](O)C[C@H](O)CC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](O)CC(=O)NCC(=O)NC(C(O)C(O)=O)C(=O)NC(C(C)O)C(=O)NC(C(O)C(O)=O)C(=O)CC(=O)N2CCCC2C(O)=O)CSC(=N1)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C63H84N8O21S/c1-33(23-34(2)24-38-32-93-60(65-38)40-17-10-11-19-44(40)74)20-21-48(78)66-41(25-36-13-6-4-7-14-36)45(75)27-39(73)28-50(80)67-42(26-37-15-8-5-9-16-37)46(76)29-49(79)64-31-51(81)68-55(57(84)63(91)92)59(86)69-53(35(3)72)58(85)70-54(56(83)62(89)90)47(77)30-52(82)71-22-12-18-43(71)61(87)88/h4-11,13-17,19,33-35,38-39,41-43,45-46,53-57,72-76,83-84H,12,18,20-32H2,1-3H3,(H,64,79)(H,66,78)(H,67,80)(H,68,81)(H,69,86)(H,70,85)(H,87,88)(H,89,90)(H,91,92)/t33-,34+,35?,38+,39-,41-,42-,43?,45+,46+,53?,54?,55?,56?,57?/m0/s1

> <INCHI_KEY>
ZUZRHAPTMPHLCB-PCSLWMBWSA-N

> <FORMULA>
C63H84N8O21S

> <MOLECULAR_WEIGHT>
1321.46

> <EXACT_MASS>
1320.547172931

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
134.70729292646206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{5-carboxy-4-[2-(3-carboxy-2-{2-[(3R,4S)-4-[(3S,5R,6S)-3,5-dihydroxy-6-[(4S,6R)-7-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-4,6-dimethylheptanamido]-7-phenylheptanamido]-3-hydroxy-5-phenylpentanamido]acetamido}-3-hydroxypropanamido)-3-hydroxybutanamido]-5-hydroxy-3-oxopentanoyl}pyrrolidine-2-carboxylic acid

> <JCHEM_LOGP>
-2.337035747634544

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.358564309844079

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.858447444805957

> <JCHEM_PKA_STRONGEST_BASIC>
4.566821014710968

> <JCHEM_POLAR_SURFACE_AREA>
477.84999999999997

> <JCHEM_REFRACTIVITY>
330.3797000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-{5-carboxy-4-[2-(3-carboxy-2-{2-[(3R,4S)-4-[(3S,5R,6S)-3,5-dihydroxy-6-[(4S,6R)-7-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-4,6-dimethylheptanamido]-7-phenylheptanamido]-3-hydroxy-5-phenylpentanamido]acetamido}-3-hydroxypropanamido)-3-hydroxybutanamido]-5-hydroxy-3-oxopentanoyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  O   UNK     0       0.311 -13.846   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.594 -12.600   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.126 -12.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.031 -11.515   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.405 -10.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.873  -9.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.032 -11.193   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.564 -11.032   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.594 -12.176   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.840 -10.018   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       2.334  -9.698   0.000  0.00  0.00           S+0
HETATM   13  H   UNK     0       5.293 -10.711   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      24.006 -12.320   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      26.674 -13.860   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.007 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      30.675 -11.550   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      32.008 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      33.342 -11.550   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      34.676 -12.320   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      36.009 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.009 -10.010   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      34.676  -9.240   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      37.343  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      37.343  -7.700   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      38.677 -10.010   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      37.343 -12.320   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      38.677 -11.550   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      40.010 -12.320   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      41.344 -11.550   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      42.678 -12.320   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      44.011 -11.550   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      44.011 -10.010   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      45.345  -9.240   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      45.345  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      46.679 -10.010   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      42.678  -9.240   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      45.345 -12.320   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      46.679 -11.550   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      48.012 -12.320   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      49.346 -11.550   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      49.507 -10.018   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      51.013  -9.698   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      51.783 -11.032   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      50.753 -12.176   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      51.073 -13.683   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      52.538 -14.159   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      49.929 -14.713   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      48.012 -13.860   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      45.345 -13.860   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      41.344 -10.010   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      40.010 -13.860   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      38.677 -14.630   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      41.344 -14.630   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      37.343 -13.860   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      33.342 -10.010   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      29.341 -13.860   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      22.673 -10.010   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13   14                                             
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   94                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   93                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   92                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   85                                                  
CONECT   23   22   24   84                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   83                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   82                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   81                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   80                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52   79                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   76                                                  
CONECT   54   53   55   75                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57                                                            
CONECT   62   56   63   74                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   73                                                  
CONECT   65   64   66   69                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   65   70                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   64                                                            
CONECT   74   62                                                            
CONECT   75   54                                                            
CONECT   76   53   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   51                                                            
CONECT   80   43                                                            
CONECT   81   40                                                            
CONECT   82   27                                                            
CONECT   83   25                                                            
CONECT   84   23                                                            
CONECT   85   22   86                                                       
CONECT   86   85   87   91                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   86                                                       
CONECT   92   20                                                            
CONECT   93   17                                                            
CONECT   94   15                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₈₄N₈O₂₁S

Average Mass

1321.4600 Da

Monoisotopic Mass

1320.54717 Da

IUPAC Name

1-{5-carboxy-4-[2-(3-carboxy-2-{2-[(3R,4S)-4-[(3S,5R,6S)-3,5-dihydroxy-6-[(4S,6R)-7-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-4,6-dimethylheptanamido]-7-phenylheptanamido]-3-hydroxy-5-phenylpentanamido]acetamido}-3-hydroxypropanamido)-3-hydroxybutanamido]-5-hydroxy-3-oxopentanoyl}pyrrolidine-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@H](C)C[C@@H](C)CCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](O)C[C@H](O)CC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](O)CC(=O)NCC(=O)NC(C(O)C(O)=O)C(=O)NC(C(C)O)C(=O)NC(C(O)C(O)=O)C(=O)CC(=O)N2CCCC2C(O)=O)CSC(=N1)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C63H84N8O21S/c1-33(23-34(2)24-38-32-93-60(65-38)40-17-10-11-19-44(40)74)20-21-48(78)66-41(25-36-13-6-4-7-14-36)45(75)27-39(73)28-50(80)67-42(26-37-15-8-5-9-16-37)46(76)29-49(79)64-31-51(81)68-55(57(84)63(91)92)59(86)69-53(35(3)72)58(85)70-54(56(83)62(89)90)47(77)30-52(82)71-22-12-18-43(71)61(87)88/h4-11,13-17,19,33-35,38-39,41-43,45-46,53-57,72-76,83-84H,12,18,20-32H2,1-3H3,(H,64,79)(H,66,78)(H,67,80)(H,68,81)(H,69,86)(H,70,85)(H,87,88)(H,89,90)(H,91,92)/t33-,34+,35?,38+,39-,41-,42-,43?,45+,46+,53?,54?,55?,56?,57?/m0/s1

InChI Key

ZUZRHAPTMPHLCB-PCSLWMBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	kelseya@uic.edu	Not Available	Not Available	2024-09-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kelseya@uic.edu	Not Available	Not Available	2024-09-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kelseya@uic.edu	Not Available	Not Available	2024-09-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	kelseya@uic.edu	Not Available	Not Available	2024-09-08	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Aspartic acid or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Amphetamine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Tricarboxylic acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Gamma-keto acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Imidothiolactone
Benzenoid
N-acyl-amine
Monosaccharide
Keto acid
Hydroxy acid
Fatty amide
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha-hydroxy acid
Meta-thiazoline
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Ketone
Imidothioester
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Imidothioic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-2.3	ChemAxon
pKa (Strongest Acidic)	2.86	ChemAxon
pKa (Strongest Basic)	4.57	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	477.85 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	330.38 m³·mol⁻¹	ChemAxon
Polarizability	134.71 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1021/acs.jnatprod.4c01051

Showing NP-Card for fatuamide b (NP0333789)

MOL for NP0333789 (fatuamide b)

3D MOL for NP0333789 (fatuamide b)

3D SDF for NP0333789 (fatuamide b)

3D-SDF for NP0333789 (fatuamide b)

PDB for NP0333789 (fatuamide b)

3D PDB for NP0333789 (fatuamide b)

SMILES for NP0333789 (fatuamide b)

INCHI for NP0333789 (fatuamide b)

Structure for NP0333789 (fatuamide b)

3D Structure for NP0333789 (fatuamide b)