MiMeDB: Showing metabocard for Acinetoferrin (MMDBc0010631)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:44:43 UTC

Update Date

2022-08-31 06:32:01 UTC

Metabolite ID

MMDBc0010631

Metabolite Identification

Common Name

Acinetoferrin

Description

Acinetoferrin belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review a significant number of articles have been published on Acinetoferrin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104442D          

 45 44  0  0  0  0            999 V2000
    6.4086    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  4  0  0  0
 29 23  2  0  0  0  0
 30 18  1  4  0  0  0
 30 24  2  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36 26  2  0  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
M  END


  Mrv1652305152104442D          

 45 44  0  0  0  0            999 V2000
    6.4086    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3461    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9336    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    4.6184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 28 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  4  0  0  0
 29 23  2  0  0  0  0
 30 18  1  4  0  0  0
 30 24  2  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 26  1  0  0  0  0
 33 23  1  0  0  0  0
 34 24  1  0  0  0  0
 35 25  2  0  0  0  0
 36 26  2  0  0  0  0
 37 27  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  1  0  0  0  0
 40 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 11  1  0  0  0  0
 43 12  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010631

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CCCCC)=C(\[H])C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(=O)C(\[H])=C(/[H])CCCCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+

> <INCHI_KEY>
ZYPXWYPUWAXTQR-JOBJLJCHSA-N

> <FORMULA>
C28H48N4O9

> <MOLECULAR_WEIGHT>
584.711

> <EXACT_MASS>
584.342129142

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.60259867667006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)methyl]propanoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
0.3224248735317149

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6258845519635536

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9812137724327803

> <JCHEM_PKA_STRONGEST_BASIC>
6.372068362284599

> <JCHEM_POLAR_SURFACE_AREA>
203.78999999999996

> <JCHEM_REFRACTIVITY>
155.60270000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)methyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      11.963   3.286   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.590  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.423   3.286   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.257  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.653   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.923  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.113   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.589  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.343   5.954   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.803   5.954   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.413   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.033   7.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.183   5.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.207   1.953   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.747   0.413   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.437   3.286   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.414  -0.357   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.493   7.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.287   1.953   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.747   1.953   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.897   3.286   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -4.414  -1.897   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       2.723   5.954   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.921  -1.897   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -4.207   4.620   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -3.080   0.413   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.723   8.621   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.057   0.619   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.057   3.286   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -5.747   3.493   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.493   4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.921  -0.357   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       5.033   4.620   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.922  -4.207   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.803   8.621   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.588  -0.357   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   15   42                                                  
CONECT   12   10   16   43                                                  
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   25   44                                                  
CONECT   16   12   26   45                                                  
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   23   28                                                       
CONECT   22   24   28                                                       
CONECT   23   21   29   33                                                  
CONECT   24   22   30   34                                                  
CONECT   25   15   31   35                                                  
CONECT   26   16   32   36                                                  
CONECT   27   28   37   38                                                  
CONECT   28   21   22   27   39                                             
CONECT   29   17   23                                                       
CONECT   30   18   24                                                       
CONECT   31   19   25   40                                                  
CONECT   32   20   26   41                                                  
CONECT   33   23                                                            
CONECT   34   24                                                            
CONECT   35   25                                                            
CONECT   36   26                                                            
CONECT   37   27                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   31                                                            
CONECT   41   32                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₄₈N₄O₉

Average Mass

584.711

Monoisotopic Mass

584.342129142

IUPAC Name

2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)methyl]propanoic acid

Traditional Name

2-hydroxy-3-({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)-2-[({3-[(2E)-N-hydroxyoct-2-enamido]propyl}-C-hydroxycarbonimidoyl)methyl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(\[H])C(=O)N(O)CCCN=C(O)CC(O)(CC(O)=NCCCN(O)C(=O)C(\[H])=C(/[H])CCCCC)C(O)=O

InChI Identifier

InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+

InChI Key

ZYPXWYPUWAXTQR-JOBJLJCHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Alpha-hydroxy acid
Fatty amide
Hydroxy acid
N-acyl-amine
Tertiary alcohol
Carboxamide group
Hydroxamic acid
Secondary carboxylic acid amide
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0082 g/L	ALOGPS
logP	2.72	ALOGPS
logP	0.32	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
pKa (Strongest Basic)	6.37	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	203.79 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	155.6 m³·mol⁻¹	ChemAxon
Polarizability	63.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9988587

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11813928

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Acinetoferrin (MMDBc0010631)

MOL for #<Metabolite:0x00005634c1b5f9b8>

3D MOL for #<Metabolite:0x00005634c1b5f9b8>

3D SDF for #<Metabolite:0x00005634c1b5f9b8>

3D-SDF for #<Metabolite:0x00005634c1b5f9b8>

PDB for #<Metabolite:0x00005634c1b5f9b8>

3D PDB for #<Metabolite:0x00005634c1b5f9b8>

SMILES for #<Metabolite:0x00005634c1b5f9b8>

INCHI for #<Metabolite:0x00005634c1b5f9b8>

Structure for #<Metabolite:0x00005634c1b5f9b8>

3D Structure for #<Metabolite:0x00005634c1b5f9b8>