NP-MRD: Showing NP-Card for Amphibactin T (NP0009478)

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Record Information

Version

2.0

Created at

2020-12-09 06:51:17 UTC

Updated at

2021-07-15 17:03:22 UTC

NP-MRD ID

NP0009478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amphibactin T

Provided By

NPAtlas

Description

Amphibactin T is found in Vibrio sp. HC0601C5. Based on a literature review very few articles have been published on Amphibactin T.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120323D          

121120  0  0  0  0            999 V2000
    9.5512   -2.2994    5.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -1.9371    4.2424 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9379   -1.4537    3.2882 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6428   -0.2676    3.7587 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9951    1.0011    4.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2720    1.6945    2.9999 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0679    0.9737    2.5080 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5030    1.8418    1.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2875    1.1928    0.7759 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1377    1.0483    1.7345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9828    0.3157    1.1688 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3694    0.9300   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0914   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1589   -0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3460   -1.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3460    0.8908   -3.2363 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9396    2.2226   -3.3110 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3925    2.4399   -4.7837 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3035    2.3900   -5.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.2241   -6.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    3.5563   -6.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.8723   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.5053   -6.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.8566   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.7348   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.3368   -2.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.7190   -2.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6791    0.9935   -3.7463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5149   -0.0166   -4.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9735   -1.3787   -4.8817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6419   -2.3631   -3.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.0808   -3.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -2.6316   -2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -1.9690   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -3.4191   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.3001   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -0.3809   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.5863   -0.9824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.3154    0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1520    1.1461    0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0373    0.9582   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -1.0672    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.9383    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.4870    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.8150    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6373   -2.9432    2.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0821   -2.3529    3.8151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9697   -0.8800    3.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2722   -0.2260    3.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.1769    2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9541    0.0158    5.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2963    0.6754    5.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036   -0.2928    6.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -3.5460    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -3.0602   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9286   -4.8669    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5423   -2.7221    5.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6972   -1.3966    6.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9911   -3.0796    6.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830   -2.8920    3.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0545   -1.2284    4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7417   -2.3185    3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6511   -1.5754    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5177   -0.1067    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -0.5732    4.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    1.7245    4.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    0.8400    4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.7525    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.8079    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    1.0740    3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -0.0270    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    2.8298    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    1.9471    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.1744    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    1.7801   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.9911    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.4179    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.7538    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.1794    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.8526   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -0.7674   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6281    0.7863   -4.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.0684   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    2.3680   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    3.3930   -4.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.6257   -5.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239    1.3392   -7.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    4.8941   -4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    5.0671   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    5.7002   -6.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.4186   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7358   -5.0459    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120323D          

121120  0  0  0  0            999 V2000
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   11.5177   -0.1067    3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2486   -0.5732    4.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7187    1.7245    4.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2004    0.8400    4.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    2.7525    3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.8079    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2962    1.0740    3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395   -0.0270    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3160    2.8298    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    1.9471    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5538    0.1744    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    1.7801   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.9911    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305    0.4179    2.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -0.7538    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1958    0.1794    1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598   -0.8526   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221   -0.7674   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6281    0.7863   -4.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    3.0684   -3.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181    2.3680   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1239    1.3392   -7.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    4.8941   -4.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    5.0671   -5.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933    5.7002   -6.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -0.4186   -3.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7101   -2.6844    4.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152   -0.4553    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7763   -0.1802    2.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5095    0.9990    3.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2692    1.5791    5.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0864   -0.0389    5.3764 H   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
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 52118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 56121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009478

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H65N7O13/c1-5-6-7-8-9-10-11-12-13-20-32(48)37-28(17-14-21-41(54)25(2)45)33(49)38-29(18-15-22-42(55)26(3)46)34(50)40-31(24-44)35(51)39-30(36(52)53)19-16-23-43(56)27(4)47/h28-31,44,54-56H,5-24H2,1-4H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,52,53)/t28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
LDCNHBFQSHUQAD-UHFFFAOYSA-N

> <FORMULA>
C36H65N7O13

> <MOLECULAR_WEIGHT>
803.952

> <EXACT_MASS>
803.464035181

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.25678941493108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{2-[(2R)-2-dodecanamido-5-(N-hydroxyacetamido)pentanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.9970912713333335

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934838341238877

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6363419344126413

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6804217091444515

> <JCHEM_POLAR_SURFACE_AREA>
295.55

> <JCHEM_REFRACTIVITY>
201.17170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-{2-[(2R)-2-dodecanamido-5-(N-hydroxyacetamido)pentanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
    9.5512   -2.2994    5.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -1.9371    4.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379   -1.4537    3.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6428   -0.2676    3.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    1.0011    4.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.6945    2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    0.9737    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    1.8418    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.1928    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    1.0483    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.3157    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.9300   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0914   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1589   -0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3460   -1.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3460    0.8908   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    2.2226   -3.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.4399   -4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    2.3900   -5.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.2241   -6.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    3.5563   -6.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.8723   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.5053   -6.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.8566   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    1.7348   -0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.3368   -2.5311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    0.7190   -2.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6791    0.9935   -3.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149   -0.0166   -4.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -1.3787   -4.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -2.3631   -3.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903   -3.0808   -3.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -2.6316   -2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -1.9690   -2.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -3.4191   -1.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166    0.3001   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1883   -0.3809   -0.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.5863   -0.9824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191    0.3154    0.1872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1520    1.1461    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0373    0.9582   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -1.0672    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2860   -1.9383    0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885   -1.4870    0.9836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.8150    1.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6373   -2.9432    2.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0821   -2.3529    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9697   -0.8800    3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2722   -0.2260    3.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    0.1769    2.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9541    0.0158    5.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2963    0.6754    5.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5036   -0.2928    6.1486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -3.5460    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7647   -3.0602   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9286   -4.8669    0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
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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  C   UNK     0       9.551  -2.299   5.563  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.868  -1.937   4.242  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.938  -1.454   3.288  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.643  -0.268   3.759  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.995   1.001   4.083  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.272   1.694   3.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.068   0.974   2.508  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.503   1.842   1.366  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.287   1.193   0.776  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.138   1.048   1.734  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.983   0.316   1.169  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.369   0.930  -0.056  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.686   2.091  -0.320  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.493   0.159  -0.817  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.756   0.346  -1.997  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.346   0.891  -3.236  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.940   2.223  -3.311  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.393   2.440  -4.784  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.304   2.390  -5.711  0.00  0.00           N+0
HETATM   20  O   UNK     0       1.961   1.224  -6.288  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.580   3.556  -6.055  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.913   4.872  -5.492  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.607   3.505  -6.873  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.352   0.857  -1.766  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.079   1.735  -0.911  0.00  0.00           O+0
HETATM   26  N   UNK     0      -0.717   0.337  -2.531  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.101   0.719  -2.442  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.679   0.994  -3.746  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.515  -0.017  -4.794  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.974  -1.379  -4.882  0.00  0.00           C+0
HETATM   31  N   UNK     0      -2.642  -2.363  -3.908  0.00  0.00           N+0
HETATM   32  O   UNK     0      -1.490  -3.081  -3.902  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.557  -2.632  -2.864  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.910  -1.969  -2.854  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.305  -3.419  -1.924  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.817   0.300  -1.268  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.188  -0.381  -0.377  0.00  0.00           O+0
HETATM   38  N   UNK     0      -4.149   0.586  -0.982  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.919   0.315   0.187  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.152   1.146   0.304  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.037   0.958  -0.740  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.191  -1.067   0.559  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.286  -1.938   0.516  0.00  0.00           O+0
HETATM   44  N   UNK     0      -6.489  -1.487   0.984  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.793  -2.815   1.380  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.637  -2.943   2.583  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.082  -2.353   3.815  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.970  -0.880   3.862  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.272  -0.226   3.781  0.00  0.00           N+0
HETATM   50  O   UNK     0      -8.876   0.177   2.664  0.00  0.00           O+0
HETATM   51  C   UNK     0      -8.954   0.016   5.014  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.296   0.675   5.021  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.504  -0.293   6.149  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.518  -3.546   0.266  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.765  -3.060  -0.840  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.929  -4.867   0.536  0.00  0.00           O+0
HETATM   57  H   UNK     0      10.542  -2.722   5.284  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.697  -1.397   6.166  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.991  -3.080   6.107  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.483  -2.892   3.834  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.055  -1.228   4.386  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.742  -2.318   3.401  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.651  -1.575   2.256  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.518  -0.107   3.016  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.249  -0.573   4.681  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.719   1.724   4.588  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.200   0.840   4.911  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.979   2.753   3.315  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.952   1.808   2.087  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.296   1.074   3.323  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.239  -0.027   2.189  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.316   2.830   1.812  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.276   1.947   0.592  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.554   0.174   0.370  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.963   1.780  -0.098  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.820   1.991   2.183  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.531   0.418   2.586  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.238  -0.754   0.906  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.196   0.179   1.971  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.360  -0.853  -0.323  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.522  -0.767  -2.338  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.166   0.150  -3.541  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.628   0.786  -4.105  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.264   3.068  -3.108  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.918   2.368  -2.783  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.959   3.393  -4.839  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.133   1.626  -5.038  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.124   1.339  -7.269  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.546   4.894  -4.434  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.006   5.067  -5.573  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.393   5.700  -6.014  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.441  -0.419  -3.242  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.875   1.936  -2.072  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.811   1.204  -3.579  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.376   2.027  -4.142  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.353  -0.089  -5.024  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.802   0.480  -5.825  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.123  -1.448  -4.981  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.701  -1.818  -5.927  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.651  -3.983  -3.534  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.483  -2.190  -1.964  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.820  -0.916  -3.138  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.461  -2.520  -3.694  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.682   1.090  -1.754  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.221   0.648   1.080  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.810   2.229   0.207  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.587   1.096   1.303  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.746   0.177  -1.319  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.227  -0.754   0.953  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.838  -3.416   1.523  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.667  -2.526   2.354  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.842  -4.051   2.704  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.065  -2.768   4.067  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.710  -2.684   4.690  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.315  -0.455   3.100  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.553  -0.615   4.896  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.776  -0.180   2.499  0.00  0.00           H+0
HETATM  118  H   UNK     0     -10.509   0.999   3.979  0.00  0.00           H+0
HETATM  119  H   UNK     0     -10.269   1.579   5.643  0.00  0.00           H+0
HETATM  120  H   UNK     0     -11.086  -0.039   5.376  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.736  -5.046   1.119  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10   74   75                                             
CONECT   10    9   11   76   77                                             
CONECT   11   10   12   78   79                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   80                                                  
CONECT   15   14   16   24   81                                             
CONECT   16   15   17   82   83                                             
CONECT   17   16   18   84   85                                             
CONECT   18   17   19   86   87                                             
CONECT   19   18   20   21                                                  
CONECT   20   19   88                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   89   90   91                                             
CONECT   23   21                                                            
CONECT   24   15   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   92                                                  
CONECT   27   26   28   36   93                                             
CONECT   28   27   29   94   95                                             
CONECT   29   28   30   96   97                                             
CONECT   30   29   31   98   99                                             
CONECT   31   30   32   33                                                  
CONECT   32   31  100                                                       
CONECT   33   31   34   35                                                  
CONECT   34   33  101  102  103                                             
CONECT   35   33                                                            
CONECT   36   27   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39  104                                                  
CONECT   39   38   40   42  105                                             
CONECT   40   39   41  106  107                                             
CONECT   41   40  108                                                       
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  109                                                  
CONECT   45   44   46   54  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49  115  116                                             
CONECT   49   48   50   51                                                  
CONECT   50   49  117                                                       
CONECT   51   49   52   53                                                  
CONECT   52   51  118  119  120                                             
CONECT   53   51                                                            
CONECT   54   45   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  121                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   18                                                            
CONECT   88   20                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   22                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   28                                                            
CONECT   96   29                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   32                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   44                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   48                                                            
CONECT  116   48                                                            
CONECT  117   50                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   56                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  240    0
END

RDKit          3D

121120  0  0  0  0  0  0  0  0999 V2000
    9.5512   -2.2994    5.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8681   -1.9371    4.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9379   -1.4537    3.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6428   -0.2676    3.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    1.0011    4.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.6945    2.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679    0.9737    2.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030    1.8418    1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    1.1928    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    1.0483    1.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    0.3157    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3694    0.9300   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855    2.0914   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1589   -0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559    0.3460   -1.9970 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3460    0.8908   -3.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396    2.2226   -3.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    2.4399   -4.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    2.3900   -5.7109 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612    1.2241   -6.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5801    3.5563   -6.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    4.8723   -5.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    3.5053   -6.8728 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.8566   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9697   -0.8800    3.8621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7187    1.7245    4.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2962    1.0740    3.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(1,3-Dihydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxydodecylidene)amino]-5-(N-hydroxyacetamido)pentylidene}amino)-5-(N-hydroxyacetamido)pentylidene]amino}propylidene)amino]-5-(N-hydroxyacetamido)pentanoate	Generator

Chemical Formula

C₃₆H₆₅N₇O₁₃

Average Mass

803.9520 Da

Monoisotopic Mass

803.46404 Da

IUPAC Name

(2S)-2-[(2S)-2-{2-[(2R)-2-dodecanamido-5-(N-hydroxyacetamido)pentanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

Traditional Name

(2S)-2-[(2S)-2-{2-[(2R)-2-dodecanamido-5-(N-hydroxyacetamido)pentanamido]-5-(N-hydroxyacetamido)pentanamido}-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CCCN(O)C(C)=O)C(=O)NC(CO)C(=O)NC(CCCN(O)C(C)=O)C(O)=O

InChI Identifier

InChI=1S/C36H65N7O13/c1-5-6-7-8-9-10-11-12-13-20-32(48)37-28(17-14-21-41(54)25(2)45)33(49)38-29(18-15-22-42(55)26(3)46)34(50)40-31(24-44)35(51)39-30(36(52)53)19-16-23-43(56)27(4)47/h28-31,44,54-56H,5-24H2,1-4H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,52,53)

InChI Key

LDCNHBFQSHUQAD-UHFFFAOYSA-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
Vibrio sp. HC0601C5	NPAtlas	20853137

Chemical Taxonomy

Classification

Not classified

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	1.38	ALOGPS
logP	-1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	295.55 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	201.17 m³·mol⁻¹	ChemAxon
Polarizability	85.26 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

External Links

NPAtlas ID

NPA003062

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27026561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583950

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Amphibactin T (NP0009478)

MOL for NP0009478 (Amphibactin T)

3D MOL for NP0009478 (Amphibactin T)

3D SDF for NP0009478 (Amphibactin T)

3D-SDF for NP0009478 (Amphibactin T)

PDB for NP0009478 (Amphibactin T)

3D PDB for NP0009478 (Amphibactin T)

SMILES for NP0009478 (Amphibactin T)

INCHI for NP0009478 (Amphibactin T)

Structure for NP0009478 (Amphibactin T)

3D Structure for NP0009478 (Amphibactin T)