Showing NP-Card for Gelatin (NP0334561)

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Record Information
Version2.0
Created at2024-09-10 18:54:30 UTC
Updated at2024-09-10 18:54:30 UTC
NP-MRD IDNP0334561
Secondary Accession NumbersNone
Natural Product Identification
Common NameGelatin
Description Gelatin was first documented in 2024 (PMID: 39313053). Based on a literature review a small amount of articles have been published on Gelatin (PMID: 39313049) (PMID: 39313044) (PMID: 39312940) (PMID: 39310154).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334561 (Gelatin)

  Mrv2104 05252321262D          

 53 55  0  0  0  0            999 V2000
10015.242110014.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.527510015.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.955710015.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.815410014.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10014.527510016.1714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10016.669410014.9257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.955710016.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.101410015.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.815410014.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.339010016.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10017.383010015.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10014.534710013.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510013.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.815410017.4172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10018.096610014.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10017.383010016.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.669410017.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.534710012.8684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10013.103510012.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510014.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.529510017.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510017.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.812310015.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.096610014.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.823610012.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.250310012.4572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.675310013.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510014.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10012.391510017.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10015.250310011.6348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10014.534710011.2194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10010.963410014.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 22  1  0  0  0  0
M  END
Download

3D MOL for NP0334561 (Gelatin)

Download
3D SDF for NP0334561 (Gelatin)
  Mrv2104 05252321262D          

 53 55  0  0  0  0            999 V2000
10015.242110014.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.527510015.3403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10015.955710015.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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10015.955710016.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.101410015.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10018.812310015.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10013.823610012.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10012.391510014.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.103510018.6568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.391510017.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10013.821610011.6328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10011.395110016.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.867310016.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10015.242110015.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 24  1  0  0  0  0
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 17  9  1  0  0  0  0
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  4  2  1  0  0  0  0
  2  5  1  0  0  0  0
  5 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 26  1  0  0  0  0
 26 34  1  0  0  0  0
  7  3  1  0  0  0  0
  7 15  1  0  0  0  0
 15 20  1  0  0  0  0
 20 14  1  0  0  0  0
 14  6  1  0  0  0  0
  6  3  1  0  0  0  0
 22 29  1  0  0  0  0
 29 35  1  0  0  0  0
 35 42  1  0  0  0  0
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 36 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/s2

> <INCHI_KEY>
ULGZDMOVFRHVEP-LGZNYWPINA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.937

> <EXACT_MASS>
733.461241221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.35835427317491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <JCHEM_LOGP>
2.596388847333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.920398865345634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449131620302971

> <JCHEM_PKA_STRONGEST_BASIC>
9.002235053378655

> <JCHEM_POLAR_SURFACE_AREA>
193.90999999999997

> <JCHEM_REFRACTIVITY>
186.03710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334561 (Gelatin)
Download
PDB for NP0334561 (Gelatin)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  O   UNK     0    8695.1198694.528   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0    8693.7858695.302   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8696.4518695.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8692.4558694.524   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8693.7858696.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8697.7838694.528   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8696.4518696.842   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8691.1238695.294   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8692.4558692.975   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8695.3008696.584   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8694.3108698.297   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8692.4558697.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8697.7838692.991   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8699.1158695.302   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8697.7838697.608   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    8693.7988692.227   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0    8691.1278692.196   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8692.4558699.179   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0    8700.4478694.528   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0    8699.1158696.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8697.7838699.148   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8693.7988690.688   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8691.1278690.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8689.7978692.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8693.7888699.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8691.1278699.953   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8701.7838695.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8700.4478692.991   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8692.4718689.924   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0    8695.1348689.920   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0    8688.4618692.204   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0    8689.7978694.524   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0    8691.1278701.493   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0    8689.7978699.179   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8692.4678688.381   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8695.1348688.385   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8688.4658695.302   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8688.4618699.949   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8689.7978697.627   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0    8691.1348689.149   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0    8691.1508687.586   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8693.7988687.609   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    8696.4668687.613   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8687.1328694.528   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8688.4658696.853   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0    8691.1308696.857   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0    8689.7408688.343   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0    8693.7988686.070   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0    8685.7998695.302   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8687.9388698.297   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0    8686.9528696.584   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0    8695.1348691.459   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0    8695.1198696.068   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1   53    7    6                                             
CONECT    4    8    9    2                                                  
CONECT    5   10   11    2   12                                             
CONECT    6   13   14    3                                                  
CONECT    7    3   15                                                       
CONECT    8    4                                                            
CONECT    9   16   17    4                                                  
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    5   18                                                       
CONECT   13    6                                                            
CONECT   14   19   20    6                                                  
CONECT   15   21    7   20                                                  
CONECT   16    9   22                                                       
CONECT   17   23   24    9                                                  
CONECT   18   25   12   26                                                  
CONECT   19   14   27   28                                                  
CONECT   20   15   14                                                       
CONECT   21   15                                                            
CONECT   22   16   52   29   30                                             
CONECT   23   17                                                            
CONECT   24   31   32   17                                                  
CONECT   25   18                                                            
CONECT   26   33   18   34                                                  
CONECT   27   19                                                            
CONECT   28   19                                                            
CONECT   29   22   35                                                       
CONECT   30   36   22                                                       
CONECT   31   24                                                            
CONECT   32   37   24                                                       
CONECT   33   26                                                            
CONECT   34   38   39   26                                                  
CONECT   35   40   41   29   42                                             
CONECT   36   43   42   30                                                  
CONECT   37   44   45   32                                                  
CONECT   38   34                                                            
CONECT   39   46   34   45                                                  
CONECT   40   35   47                                                       
CONECT   41   35                                                            
CONECT   42   48   35   36                                                  
CONECT   43   36                                                            
CONECT   44   37   49                                                       
CONECT   45   50   51   39   37                                             
CONECT   46   39                                                            
CONECT   47   40                                                            
CONECT   48   42                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
CONECT   51   45                                                            
CONECT   52   22                                                            
CONECT   53    3                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

Download
3D PDB for NP0334561 (Gelatin)
Download
SMILES for NP0334561 (Gelatin)
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C
Download
INCHI for NP0334561 (Gelatin)
InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC37H67NO13
Average Mass733.9370 Da
Monoisotopic Mass733.46124 Da
IUPAC Name(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Traditional Nameerythromycin
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)O[C@H]1[C@H](C)[C@@H](O[C@]2([H])O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]1C
InChI Identifier
InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/s2
InChI KeyULGZDMOVFRHVEP-LGZNYWPINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.6ChemAxon
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area193.91 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity186.04 m³·mol⁻¹ChemAxon
Polarizability79.36 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGelatin  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhao Y, Chen C, Zhu Z, Zhang S, Ma X, Shen X, Zhang X, Sun Q, Bi H: Hofmeister effect driven dynamic-bond cross-linked dialdehyde xylan hydrogels with rapid response and robust mechanical properties for expanding stent. Int J Biol Macromol. 2024 Sep 21;280(Pt 2):135888. doi:  10.1016/j.ijbiomac.2024.135888. [PubMed:39313053  ] 
  2. Sasikumar T, Packialakshmi JS, Hong SJ, Ha SY, Shin GH, Kim JT: Functional composite films incorporating triphala-derived carbon dots for extending chicken preservation. Int J Biol Macromol. 2024 Sep 21;280(Pt 2):135856. doi:  10.1016/j.ijbiomac.2024.135856. [PubMed:39313049  ] 
  3. Wu Y, Sun S, Li X, Li X, Huang Y, An F, Huang Q, Song H: Effect of gel composition interaction on rheological, physicochemical and textural properties of methyl cellulose oleogels and lard replacement in ham sausage. Int J Biol Macromol. 2024 Sep 21;280(Pt 2):135902. doi:  10.1016/j.ijbiomac.2024.135902. [PubMed:39313044  ] 
  4. Van Damme L, Blondeel P, Van Vlierberghe S: Non-animal derived recombinant collagen-based biomaterials as a promising strategy towards adipose tissue engineering. Biomed Mater. 2024 Oct 4;19(6). doi: 10.1088/1748-605X/ad7e90. [PubMed:39312940  ] 
  5. Montano-Grijalva EA, Rodriguez-Felix F, Armenta-Villegas L, Del Toro-Sanchez CL, Carvajal-Millan E, Torres-Arreola W, Rodriguez-Felix DE, Tapia-Hernandez JA, Barreras-Urbina CG, Lopez-Pena IY, Burruel-Ibarra SE, Santos-Sauceda I, Pompa-Ramos JL: Preparation and Characterization of Zein-Metformin/Gelatin Nanofibers by Coaxial Electrospinning. ACS Omega. 2024 Sep 5;9(37):38423-38436. doi: 10.1021/acsomega.4c02016.  eCollection 2024 Sep 17. [PubMed:39310154  ]