NP-MRD: Showing NP-Card for Aquachelin A (NP0003151)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:18 UTC

Updated at

2021-07-15 16:45:39 UTC

NP-MRD ID

NP0003151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aquachelin A

Provided By

NPAtlas

Description

Aquachelin A is found in Marinobacter sp. Based on a literature review very few articles have been published on 2-{[2-({2-[(2-{[2-({2-[(3-carboxy-1,3-dihydroxy-2-{[(5Z)-1-hydroxydodec-5-en-1-ylidene]amino}propylidene)amino]-1,3-dihydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

148147  0  0  0  0            999 V2000
   16.2596    2.6979    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0649    1.7197    0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1454    1.2371   -0.9164 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9775    0.6488   -0.2630 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8333    0.0844   -1.1375 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8589   -0.3540   -0.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5970   -0.9495   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672   -0.2827   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4077    0.9807    0.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5151    2.0054   -0.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0918    1.6678    0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5220    0.4313   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3724    0.0477   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656   -0.4779    0.7545 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4510   -1.7506    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1475   -1.7592    1.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474   -1.0150    2.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823   -2.6258    0.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -3.4355    0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7832   -4.7377   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6810   -4.5279   -1.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -2.5605   -1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.7320   -2.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -1.7095   -0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.6667   -1.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2085   -0.9662   -2.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7335   -1.9041   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    0.0012   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778   -0.6973    0.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873    1.3438   -0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214    1.8618    0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0157    3.3048    0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9541    3.8794   -0.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2889    5.3151    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654    5.7113    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    6.1260    0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    1.1046    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.6168    2.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0815    0.9922    0.2339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3542    0.5465    0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2702    1.4859   -0.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0858    1.3819   -1.7500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4786    0.3094   -2.6486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8763    0.0692   -2.9403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5509   -0.7912   -2.1532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5752    0.6520   -4.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1123    1.5125   -5.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8517    0.3562   -4.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0133   -0.6662    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -1.7076    0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9252   -0.7079    1.8902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8338   -1.5610    2.4715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2485   -1.0382    3.8341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1216   -1.8206    4.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -1.6697    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7019   -1.9594    0.3864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3575   -1.4633    1.9490 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4833   -1.5847    1.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2033   -0.3300    0.8020 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8890    0.2950    1.9738 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.6211    1.4885    1.5387 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6591    1.1620    0.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3900    1.2082   -0.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9540    0.8223    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0778    0.4436    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1401    0.8279    2.2812 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3760   -2.6939    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1097   -3.3068    2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4781   -2.9911    0.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3318   -2.8382    1.1651 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4700   -3.0975    0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6421   -3.9835    1.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -3.7724    2.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -5.3345    1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3931    3.1101    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9260    3.5116    1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8895    2.2052    1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0332    2.1271   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3306    0.8395    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8698    2.2063   -1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6806    0.5770   -1.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4694    1.3273    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333   -0.2384    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1936   -0.7865   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4441    0.8503   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5115   -1.2070    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    0.3808    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5522   -1.8912   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5611   -0.8074   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    0.7940    1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3272    1.5077    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.0674   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7223    2.9908    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    2.0219    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4587    2.4895   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1767   -0.1146    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -1.9590   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -2.1125    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342   -3.6688    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -5.3294   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -5.3721    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6186   -4.6067   -1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.8743    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    0.0878   -1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -0.0058   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.2283   -3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -1.8197   -2.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    1.9692   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    1.6018    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    3.8162    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    3.6463    1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    3.9813   -1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8811    3.3846   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    6.6298   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    5.0001    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988    1.2397   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    1.1463    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    2.4840    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    1.3212    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4005    2.3749   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386    1.4830   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    0.3879   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -0.6637   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4277   -1.7355   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3009    2.5781   -4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.1036    0.7554   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.8248    1.2445    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   -3.2634   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3817   -2.9676   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -5.7559    2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117073D          

148147  0  0  0  0            999 V2000
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 27107  1  0  0  0  0
 30108  1  0  0  0  0
 31109  1  1  0  0  0
 32110  1  0  0  0  0
 32111  1  0  0  0  0
 33112  1  0  0  0  0
 33113  1  0  0  0  0
 35114  1  0  0  0  0
 35115  1  0  0  0  0
 39116  1  0  0  0  0
 40117  1  1  0  0  0
 41118  1  0  0  0  0
 41119  1  0  0  0  0
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 69145  1  0  0  0  0
 70146  1  1  0  0  0
 71147  1  0  0  0  0
 74148  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003151

> <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])(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])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)N([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/C44H74N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h9-10,27-32,35-36,55-57,62,73-74H,4-8,11-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72)/b10-9-/t27-,28-,29+,30-,31-,32+,35-,36-/m0/s1

> <INCHI_KEY>
OFEGEPPKDMZEGN-KTKRTIGZSA-N

> <FORMULA>
C44H74N10O20

> <MOLECULAR_WEIGHT>
1063.126

> <EXACT_MASS>
1062.508084823

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
108.55352227553206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2S,3S)-3-carboxy-2-[(5Z)-dodec-5-enamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-6.818649064999997

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8953686544932165

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.288819926907401

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259055

> <JCHEM_POLAR_SURFACE_AREA>
483.39000000000004

> <JCHEM_REFRACTIVITY>
253.33450000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2S,3S)-3-carboxy-2-[(5Z)-dodec-5-enamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

148147  0  0  0  0  0  0  0  0999 V2000
   16.2596    2.6979    1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1872    0.5775    2.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9111    2.1599    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0983    2.0795    2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1036    0.7554   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5685   -0.4383    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7684    0.0124   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8248    1.2445    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3454   -3.2634   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -2.2954    2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3817   -2.9676   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7431   -5.7559    2.0454 H   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      16.260   2.698   1.022  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.065   1.720   0.230  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.145   1.237  -0.916  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.977   0.649  -0.263  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.833   0.084  -1.137  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.859  -0.354  -0.084  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.597  -0.950  -0.487  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.467  -0.283  -0.143  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.408   0.981   0.549  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.515   2.005  -0.168  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.092   1.668   0.092  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.522   0.431  -0.300  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.372   0.048  -1.458  0.00  0.00           O+0
HETATM   14  N   UNK     0       7.066  -0.478   0.755  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.451  -1.751   0.593  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.147  -1.759   1.297  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.947  -1.015   2.275  0.00  0.00           O+0
HETATM   18  N   UNK     0       4.182  -2.626   0.771  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.271  -3.436   0.285  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.783  -4.738  -0.322  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.681  -4.528  -1.369  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.892  -2.561  -1.048  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.590  -2.732  -2.047  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.857  -1.710  -0.827  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.094  -0.667  -1.414  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.209  -0.966  -2.586  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.734  -1.904  -2.238  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.380   0.001  -0.324  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.178  -0.697   0.733  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.087   1.344  -0.320  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.721   1.862   0.799  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.016   3.305   0.914  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.954   3.879  -0.047  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.289   5.315   0.279  0.00  0.00           C+0
HETATM   35  N   UNK     0      -3.665   5.711   0.085  0.00  0.00           N+0
HETATM   36  O   UNK     0      -1.441   6.126   0.687  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.005   1.105   1.178  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.083   0.617   2.285  0.00  0.00           O+0
HETATM   39  N   UNK     0      -3.082   0.992   0.234  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.354   0.547   0.554  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.270   1.486  -0.339  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.086   1.382  -1.750  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.479   0.309  -2.649  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.876   0.069  -2.940  0.00  0.00           N+0
HETATM   45  O   UNK     0      -7.551  -0.791  -2.153  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.575   0.652  -4.002  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.112   1.513  -5.024  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.852   0.356  -4.085  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.013  -0.666   0.757  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.944  -1.708   0.065  0.00  0.00           O+0
HETATM   51  N   UNK     0      -5.925  -0.708   1.890  0.00  0.00           N+0
HETATM   52  C   UNK     0      -6.834  -1.561   2.471  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.248  -1.038   3.834  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.122  -1.821   4.526  0.00  0.00           O+0
HETATM   55  C   UNK     0      -8.066  -1.670   1.584  0.00  0.00           C+0
HETATM   56  O   UNK     0      -7.702  -1.959   0.386  0.00  0.00           O+0
HETATM   57  N   UNK     0      -9.357  -1.463   1.949  0.00  0.00           N+0
HETATM   58  C   UNK     0     -10.483  -1.585   1.013  0.00  0.00           C+0
HETATM   59  C   UNK     0     -11.203  -0.330   0.802  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.889   0.295   1.974  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.621   1.488   1.539  0.00  0.00           C+0
HETATM   62  N   UNK     0     -13.659   1.162   0.529  0.00  0.00           N+0
HETATM   63  O   UNK     0     -13.390   1.208  -0.765  0.00  0.00           O+0
HETATM   64  C   UNK     0     -14.954   0.822   1.034  0.00  0.00           C+0
HETATM   65  C   UNK     0     -16.078   0.444   0.155  0.00  0.00           C+0
HETATM   66  O   UNK     0     -15.140   0.828   2.281  0.00  0.00           O+0
HETATM   67  C   UNK     0     -11.376  -2.694   1.498  0.00  0.00           C+0
HETATM   68  O   UNK     0     -11.110  -3.307   2.567  0.00  0.00           O+0
HETATM   69  O   UNK     0     -12.478  -2.991   0.729  0.00  0.00           O+0
HETATM   70  C   UNK     0       7.332  -2.838   1.165  0.00  0.00           C+0
HETATM   71  O   UNK     0       8.470  -3.098   0.465  0.00  0.00           O+0
HETATM   72  C   UNK     0       6.642  -3.983   1.750  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.609  -3.772   2.480  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.963  -5.335   1.616  0.00  0.00           O+0
HETATM   75  H   UNK     0      15.393   3.110   0.431  0.00  0.00           H+0
HETATM   76  H   UNK     0      16.926   3.512   1.361  0.00  0.00           H+0
HETATM   77  H   UNK     0      15.890   2.205   1.937  0.00  0.00           H+0
HETATM   78  H   UNK     0      18.033   2.127  -0.206  0.00  0.00           H+0
HETATM   79  H   UNK     0      17.331   0.840   0.827  0.00  0.00           H+0
HETATM   80  H   UNK     0      15.870   2.206  -1.439  0.00  0.00           H+0
HETATM   81  H   UNK     0      16.681   0.577  -1.598  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.469   1.327   0.477  0.00  0.00           H+0
HETATM   83  H   UNK     0      15.333  -0.238   0.360  0.00  0.00           H+0
HETATM   84  H   UNK     0      14.194  -0.787  -1.679  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.444   0.850  -1.779  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.511  -1.207   0.492  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.816   0.381   0.780  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.552  -1.891  -1.009  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.561  -0.807  -0.466  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.882   0.794   1.516  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.327   1.508   0.744  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.695   2.067  -1.235  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.722   2.991   0.271  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.793   2.022   1.155  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.459   2.490  -0.487  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.177  -0.115   1.721  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.325  -1.959  -0.488  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.280  -2.112   1.656  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.334  -3.669   0.720  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.943  -5.329  -0.735  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.219  -5.372   0.507  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.619  -4.607  -1.157  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.446  -1.874   0.245  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.871   0.088  -1.864  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.360  -0.006  -2.746  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.792  -1.228  -3.503  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.513  -1.820  -2.859  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.052   1.969  -1.168  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.084   1.602   1.734  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.012   3.816   0.658  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.149   3.646   1.954  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.497   3.981  -1.102  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.881   3.385  -0.207  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.984   6.630  -0.248  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.389   5.000   0.333  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.799   1.240  -0.766  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.484   1.146   1.611  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.931   2.484   0.004  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.288   1.321   0.091  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.401   2.375  -2.230  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.939   1.483  -1.935  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.000   0.388  -3.653  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.033  -0.664  -2.250  0.00  0.00           H+0
HETATM  124  H   UNK     0      -7.428  -1.736  -2.356  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.301   2.578  -4.686  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.033   1.350  -5.283  0.00  0.00           H+0
HETATM  127  H   UNK     0      -7.710   1.375  -5.970  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.838   0.274   2.421  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.479  -2.604   2.532  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.304  -0.949   4.447  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.577   0.052   3.720  0.00  0.00           H+0
HETATM  132  H   UNK     0      -8.187  -2.761   4.109  0.00  0.00           H+0
HETATM  133  H   UNK     0      -9.677  -1.202   2.922  0.00  0.00           H+0
HETATM  134  H   UNK     0     -10.072  -1.917   0.015  0.00  0.00           H+0
HETATM  135  H   UNK     0     -10.362   0.431   0.544  0.00  0.00           H+0
HETATM  136  H   UNK     0     -11.819  -0.302  -0.102  0.00  0.00           H+0
HETATM  137  H   UNK     0     -12.603  -0.442   2.445  0.00  0.00           H+0
HETATM  138  H   UNK     0     -11.187   0.578   2.832  0.00  0.00           H+0
HETATM  139  H   UNK     0     -11.911   2.160   1.013  0.00  0.00           H+0
HETATM  140  H   UNK     0     -13.098   2.079   2.351  0.00  0.00           H+0
HETATM  141  H   UNK     0     -14.104   0.755  -1.274  0.00  0.00           H+0
HETATM  142  H   UNK     0     -16.569  -0.438   0.704  0.00  0.00           H+0
HETATM  143  H   UNK     0     -15.768   0.012  -0.795  0.00  0.00           H+0
HETATM  144  H   UNK     0     -16.825   1.244   0.050  0.00  0.00           H+0
HETATM  145  H   UNK     0     -12.345  -3.263  -0.278  0.00  0.00           H+0
HETATM  146  H   UNK     0       7.819  -2.295   2.145  0.00  0.00           H+0
HETATM  147  H   UNK     0       8.382  -2.968  -0.530  0.00  0.00           H+0
HETATM  148  H   UNK     0       7.743  -5.756   2.045  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3   78   79                                             
CONECT    3    2    4   80   81                                             
CONECT    4    3    5   82   83                                             
CONECT    5    4    6   84   85                                             
CONECT    6    5    7   86   87                                             
CONECT    7    6    8   88                                                  
CONECT    8    7    9   89                                                  
CONECT    9    8   10   90   91                                             
CONECT   10    9   11   92   93                                             
CONECT   11   10   12   94   95                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   96                                                  
CONECT   15   14   16   70   97                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   98                                                  
CONECT   19   18   20   22   99                                             
CONECT   20   19   21  100  101                                             
CONECT   21   20  102                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  103                                                  
CONECT   25   24   26   28  104                                             
CONECT   26   25   27  105  106                                             
CONECT   27   26  107                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31  108                                                  
CONECT   31   30   32   37  109                                             
CONECT   32   31   33  110  111                                             
CONECT   33   32   34  112  113                                             
CONECT   34   33   35   36                                                  
CONECT   35   34  114  115                                                  
CONECT   36   34                                                            
CONECT   37   31   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  116                                                  
CONECT   40   39   41   49  117                                             
CONECT   41   40   42  118  119                                             
CONECT   42   41   43  120  121                                             
CONECT   43   42   44  122  123                                             
CONECT   44   43   45   46                                                  
CONECT   45   44  124                                                       
CONECT   46   44   47   48                                                  
CONECT   47   46  125  126  127                                             
CONECT   48   46                                                            
CONECT   49   40   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  128                                                  
CONECT   52   51   53   55  129                                             
CONECT   53   52   54  130  131                                             
CONECT   54   53  132                                                       
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  133                                                  
CONECT   58   57   59   67  134                                             
CONECT   59   58   60  135  136                                             
CONECT   60   59   61  137  138                                             
CONECT   61   60   62  139  140                                             
CONECT   62   61   63   64                                                  
CONECT   63   62  141                                                       
CONECT   64   62   65   66                                                  
CONECT   65   64  142  143  144                                             
CONECT   66   64                                                            
CONECT   67   58   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67  145                                                       
CONECT   70   15   71   72  146                                             
CONECT   71   70  147                                                       
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72  148                                                       
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    2                                                            
CONECT   79    2                                                            
CONECT   80    3                                                            
CONECT   81    3                                                            
CONECT   82    4                                                            
CONECT   83    4                                                            
CONECT   84    5                                                            
CONECT   85    5                                                            
CONECT   86    6                                                            
CONECT   87    6                                                            
CONECT   88    7                                                            
CONECT   89    8                                                            
CONECT   90    9                                                            
CONECT   91    9                                                            
CONECT   92   10                                                            
CONECT   93   10                                                            
CONECT   94   11                                                            
CONECT   95   11                                                            
CONECT   96   14                                                            
CONECT   97   15                                                            
CONECT   98   18                                                            
CONECT   99   19                                                            
CONECT  100   20                                                            
CONECT  101   20                                                            
CONECT  102   21                                                            
CONECT  103   24                                                            
CONECT  104   25                                                            
CONECT  105   26                                                            
CONECT  106   26                                                            
CONECT  107   27                                                            
CONECT  108   30                                                            
CONECT  109   31                                                            
CONECT  110   32                                                            
CONECT  111   32                                                            
CONECT  112   33                                                            
CONECT  113   33                                                            
CONECT  114   35                                                            
CONECT  115   35                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   43                                                            
CONECT  123   43                                                            
CONECT  124   45                                                            
CONECT  125   47                                                            
CONECT  126   47                                                            
CONECT  127   47                                                            
CONECT  128   51                                                            
CONECT  129   52                                                            
CONECT  130   53                                                            
CONECT  131   53                                                            
CONECT  132   54                                                            
CONECT  133   57                                                            
CONECT  134   58                                                            
CONECT  135   59                                                            
CONECT  136   59                                                            
CONECT  137   60                                                            
CONECT  138   60                                                            
CONECT  139   61                                                            
CONECT  140   61                                                            
CONECT  141   63                                                            
CONECT  142   65                                                            
CONECT  143   65                                                            
CONECT  144   65                                                            
CONECT  145   69                                                            
CONECT  146   70                                                            
CONECT  147   71                                                            
CONECT  148   74                                                            
MASTER        0    0    0    0    0    0    0    0  148    0  294    0
END

RDKit          3D

148147  0  0  0  0  0  0  0  0999 V2000
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   17.0649    1.7197    0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8589   -0.3540   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4672   -0.2827   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4510   -1.7506    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[2-({2-[(2-{[2-({2-[(3-carboxy-1,3-dihydroxy-2-{[(5Z)-1-hydroxydodec-5-en-1-ylidene]amino}propylidene)amino]-1,3-dihydroxypropylidene}amino)-1,3-dihydroxypropylidene]amino}-1-hydroxy-4-(C-hydroxycarbonimidoyl)butylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

(2R)-2-[(2S)-2-[(2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2S,3S)-3-carboxy-2-[(5Z)-dodec-5-enamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]butanamido]-5-(N-hydroxyacetamido)pentanamido]-3-hydroxypropanamido]-5-(N-hydroxyacetamido)pentanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC\C=C/CCCC(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCC(N)=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/C44H74N10O20/c1-4-5-6-7-8-9-10-11-12-17-34(61)52-35(36(62)44(71)72)42(68)51-32(24-57)41(67)50-30(22-55)39(65)47-28(18-19-33(45)60)38(64)46-27(15-13-20-53(73)25(2)58)37(63)49-31(23-56)40(66)48-29(43(69)70)16-14-21-54(74)26(3)59/h9-10,27-32,35-36,55-57,62,73-74H,4-8,11-24H2,1-3H3,(H2,45,60)(H,46,64)(H,47,65)(H,48,66)(H,49,63)(H,50,67)(H,51,68)(H,52,61)(H,69,70)(H,71,72)/b10-9-

InChI Key

OFEGEPPKDMZEGN-KTKRTIGZSA-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
Marinobacter sp.	NPAtlas	10678827

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	-0.52	ALOGPS
logP	-6.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	483.39 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	253.33 m³·mol⁻¹	ChemAxon
Polarizability	108.55 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

NPA018660

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aquachelin A (NP0003151)

MOL for NP0003151 (Aquachelin A)

3D MOL for NP0003151 (Aquachelin A)

3D SDF for NP0003151 (Aquachelin A)

3D-SDF for NP0003151 (Aquachelin A)

PDB for NP0003151 (Aquachelin A)

3D PDB for NP0003151 (Aquachelin A)

SMILES for NP0003151 (Aquachelin A)

INCHI for NP0003151 (Aquachelin A)

Structure for NP0003151 (Aquachelin A)

3D Structure for NP0003151 (Aquachelin A)