Np mrd loader

Showing NP-Card for Marinobactin B (NP0003156)

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Record Information
Version2.0
Created at2020-12-09 00:31:20 UTC
Updated at2021-07-15 16:45:40 UTC
NP-MRD IDNP0003156
Secondary Accession NumbersNone
Natural Product Identification
Common NameMarinobactin B
Provided ByNPAtlasNPAtlas Logo
Description Marinobactin B is found in Marinobacter sp. Based on a literature review very few articles have been published on 2-{[2-({2-[(1,3-dihydroxy-2-{[hydroxy(6,7,9-trihydroxy-8-{[(7Z)-1-hydroxytetradec-7-en-1-ylidene]amino}-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl)methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003156 (Marinobactin B)


  Mrv1652307012117073D          

138138  0  0  0  0            999 V2000
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 61133  1  0  0  0  0
 62134  1  0  0  0  0
 62135  1  0  0  0  0
 63136  1  0  0  0  0
 66137  1  6  0  0  0
 67138  1  0  0  0  0
M  END
Download

3D MOL for NP0003156 (Marinobactin B)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   12.0357   -1.4486    3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7826   -0.3206    2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1116   -0.6755    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498   -0.9279    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748   -1.3031   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.5303   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -0.3971   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019   -0.2939   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -1.3751   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -0.8377    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077   -0.4673    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    0.0883    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    1.3705    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.3625    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.3982    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334    2.5154    0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    2.5731    0.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9620    1.7696   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    1.5276   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.2677   -1.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.9791   -1.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3578    1.5431   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.6214   -2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5517    2.7839    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    3.5885    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5265    5.6563    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.9723    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7536    4.7971    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5749   -2.4375    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003156 (Marinobactin B)


  Mrv1652307012117073D          

138138  0  0  0  0            999 V2000
   12.0357   -1.4486    3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7826   -0.3206    2.5840 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1116   -0.6755    1.1566 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8498   -0.9279    0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1748   -1.3031   -1.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9668   -1.5303   -1.8924 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0779   -0.3971   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019   -0.2939   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -1.3751   -1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2898   -0.8377    0.0622 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3077   -0.4673    1.0558 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8447    0.0883    2.3398 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1488    1.3705    2.2091 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8244    1.3625    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.3982    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003156

> <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@]1([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])=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)N([H])C([H])([H])C1([H])[H])C([H])([H])O[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/C42H71N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-19-33(56)49-34-35(57)41(63)43-21-20-29(45-40(34)62)37(59)48-31(24-52)38(60)44-28(17-15-22-50(66)26(2)54)36(58)47-32(25-53)39(61)46-30(42(64)65)18-16-23-51(67)27(3)55/h9-10,28-32,34-35,52-53,57,66-67H,4-8,11-25H2,1-3H3,(H,43,63)(H,44,60)(H,45,62)(H,46,61)(H,47,58)(H,48,59)(H,49,56)(H,64,65)/b10-9-/t28-,29+,30+,31-,32+,34-,35-/m0/s1

> <INCHI_KEY>
OHOCBHDWJUIPDU-KTKRTIGZSA-N

> <FORMULA>
C42H71N9O16

> <MOLECULAR_WEIGHT>
958.077

> <EXACT_MASS>
957.501877242

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
99.21336842105723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2R,7S,8S)-7-hydroxy-6,9-dioxo-8-[(7Z)-tetradec-7-enamido]-1,5-diazonan-2-yl]formamido}propanamido]-5-(N-hydroxyacetamido)pentanamido]propanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-4.237629159333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.110158771652618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6363491894473627

> <JCHEM_PKA_STRONGEST_BASIC>
-5.680421709259304

> <JCHEM_POLAR_SURFACE_AREA>
382.77

> <JCHEM_REFRACTIVITY>
235.9495000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2R,7S,8S)-7-hydroxy-6,9-dioxo-8-[(7Z)-tetradec-7-enamido]-1,5-diazonan-2-yl]formamido}propanamido]-5-(N-hydroxyacetamido)pentanamido]propanamido]-5-(N-hydroxyacetamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003156 (Marinobactin B)

     RDKit          3D

138138  0  0  0  0  0  0  0  0999 V2000
   12.0357   -1.4486    3.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7826   -0.3206    2.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1116   -0.6755    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498   -0.9279    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1748   -1.3031   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.5303   -1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779   -0.3971   -2.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019   -0.2939   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9750   -1.3751   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   -0.8377    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3077   -0.4673    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447    0.0883    2.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1488    1.3705    2.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    1.3625    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163    0.3982    1.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334    2.5154    0.8473 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    2.5731    0.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9620    1.7696   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145    1.5276   -1.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.2677   -1.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4229    1.9791   -1.0155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3578    1.5431   -2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.6214   -2.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    2.1295   -2.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    1.8071   -2.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5295    1.2985   -4.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    2.2920   -4.8030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    0.8596   -2.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5625    0.6167   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320    0.2635   -2.7013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -0.6443   -1.9042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5603   -2.0415   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7723   -2.2711   -3.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1831   -2.0539   -4.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037   -2.9939   -3.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7370   -2.7893   -2.4239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3694   -4.2367   -4.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2820   -5.2631   -3.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7840   -4.4224   -5.3575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.2561   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    0.9452   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7436   -1.2776    0.5451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840   -0.7665    1.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6888   -1.5762    2.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -2.9345    2.7039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.7889    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913   -1.8867    2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    0.2528    3.2202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8972    0.3055    3.8150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8580    0.3325    2.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2348    0.4128    3.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3113    0.3298    2.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1411    1.3175    1.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6510    2.5668    1.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4561    1.0662   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9162   -0.2644   -0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2715    1.9779   -1.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0715    1.4144    4.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1295    2.2888    4.8812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2032    1.6213    5.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    1.5951    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    2.7839    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    3.5885    1.7158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    4.3735    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    5.6563    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    3.9723    0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7536    4.7971    0.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9769   -1.2127    4.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5749   -2.4375    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055   -1.5787    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1692    0.5927    2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7336   -0.1887    3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7765   -1.5462    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6501    0.2131    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2923   -1.7227    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2559    0.0321    0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8691   -0.5774   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246   -2.2801   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3669   -1.8099   -2.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -2.4717   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5589    0.5221   -2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    0.6840   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1509   -1.6347   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282   -2.2780   -0.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096   -1.7397    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5802   -0.0464   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9969   -1.3496    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    0.2816    0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    0.0931    3.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.6513    2.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311    2.0684    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110    1.8723    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    3.2838    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706    2.0808    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    0.3424   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4653    3.0485   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    2.9430   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    2.7401   -3.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.1192   -4.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.3565   -4.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    3.0512   -5.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349    0.4350   -3.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285   -0.3932   -2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147   -2.8135   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -2.2662   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023   -1.6252   -4.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560   -3.3633   -3.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5101   -0.9905   -4.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2279   -2.1898   -5.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101   -2.8696   -2.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7308   -6.2213   -3.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6753   -4.9229   -2.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1481   -5.3409   -4.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372   -2.2460    0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    0.3054    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6856   -1.1953    3.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1190   -0.6928    4.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5604    1.1950    1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2561    5.0912   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003156 (Marinobactin B)

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      12.036  -1.449   3.277  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.783  -0.321   2.584  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.112  -0.676   1.157  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.850  -0.928   0.352  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.175  -1.303  -1.047  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.967  -1.530  -1.892  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.078  -0.397  -2.082  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.802  -0.294  -1.815  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.975  -1.375  -1.233  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.290  -0.838   0.062  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.308  -0.467   1.056  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.845   0.088   2.340  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.149   1.371   2.209  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.824   1.363   1.627  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.016   0.398   1.779  0.00  0.00           O+0
HETATM   16  N   UNK     0       5.433   2.515   0.847  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.120   2.573   0.303  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.962   1.770  -0.952  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.915   1.528  -1.694  0.00  0.00           O+0
HETATM   20  N   UNK     0       2.658   1.268  -1.300  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.423   1.979  -1.016  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.358   1.543  -2.016  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.677   0.621  -2.806  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.880   2.130  -2.031  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.974   1.807  -2.881  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.530   1.299  -4.216  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.731   2.292  -4.803  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.901   0.860  -2.174  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.563   0.617  -0.963  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.032   0.264  -2.701  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.878  -0.644  -1.904  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.560  -2.042  -2.243  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.772  -2.271  -3.735  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.183  -2.054  -4.182  0.00  0.00           C+0
HETATM   35  N   UNK     0      -7.104  -2.994  -3.585  0.00  0.00           N+0
HETATM   36  O   UNK     0      -7.737  -2.789  -2.424  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.369  -4.237  -4.268  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.282  -5.263  -3.738  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.784  -4.422  -5.357  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.814  -0.256  -0.483  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.817   0.945  -0.139  0.00  0.00           O+0
HETATM   42  N   UNK     0      -4.744  -1.278   0.545  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.684  -0.767   1.934  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.689  -1.576   2.689  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.008  -2.934   2.704  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.046  -0.789   2.517  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.691  -1.887   2.308  0.00  0.00           O+0
HETATM   48  N   UNK     0      -6.595   0.253   3.220  0.00  0.00           N+0
HETATM   49  C   UNK     0      -7.897   0.306   3.815  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.858   0.333   2.587  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.235   0.413   3.069  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.311   0.330   2.016  0.00  0.00           C+0
HETATM   53  N   UNK     0     -11.141   1.317   1.012  0.00  0.00           N+0
HETATM   54  O   UNK     0     -11.651   2.567   1.209  0.00  0.00           O+0
HETATM   55  C   UNK     0     -10.456   1.066  -0.185  0.00  0.00           C+0
HETATM   56  C   UNK     0      -9.916  -0.264  -0.527  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.271   1.978  -1.031  0.00  0.00           O+0
HETATM   58  C   UNK     0      -8.072   1.414   4.726  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.130   2.289   4.881  0.00  0.00           O+0
HETATM   60  O   UNK     0      -9.203   1.621   5.476  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.908   1.595   0.381  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.552   2.784   1.229  0.00  0.00           C+0
HETATM   63  N   UNK     0       1.631   3.588   1.716  0.00  0.00           N+0
HETATM   64  C   UNK     0       2.571   4.373   1.057  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.527   5.656   1.276  0.00  0.00           O+0
HETATM   66  C   UNK     0       3.648   3.972   0.129  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.754   4.797   0.527  0.00  0.00           O+0
HETATM   68  H   UNK     0      11.977  -1.213   4.357  0.00  0.00           H+0
HETATM   69  H   UNK     0      12.575  -2.438   3.170  0.00  0.00           H+0
HETATM   70  H   UNK     0      11.005  -1.579   2.901  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.169   0.593   2.645  0.00  0.00           H+0
HETATM   72  H   UNK     0      13.734  -0.189   3.132  0.00  0.00           H+0
HETATM   73  H   UNK     0      13.777  -1.546   1.098  0.00  0.00           H+0
HETATM   74  H   UNK     0      13.650   0.213   0.709  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.292  -1.723   0.847  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.256   0.032   0.352  0.00  0.00           H+0
HETATM   77  H   UNK     0      12.869  -0.577  -1.538  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.725  -2.280  -0.992  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.367  -1.810  -2.923  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.428  -2.472  -1.595  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.559   0.522  -2.514  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.301   0.684  -2.044  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.151  -1.635  -1.911  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.528  -2.278  -0.963  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.710  -1.740   0.413  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.580  -0.046  -0.234  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.997  -1.350   1.294  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.037   0.282   0.572  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.669   0.093   3.104  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.113  -0.651   2.809  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.831   2.068   1.606  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.111   1.872   3.241  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.116   3.284   0.707  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.471   2.081   1.109  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.569   0.342  -1.791  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.465   3.049  -1.065  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.102   2.943  -1.355  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.629   2.740  -3.064  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.438   1.119  -4.880  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.993   0.357  -4.234  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.296   3.051  -5.146  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.335   0.435  -3.676  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.928  -0.393  -2.206  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.115  -2.813  -1.697  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.477  -2.266  -2.080  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.102  -1.625  -4.304  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.556  -3.363  -3.912  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.510  -0.991  -4.021  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.228  -2.190  -5.280  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.710  -2.870  -2.488  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.731  -6.221  -3.638  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.675  -4.923  -2.746  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.148  -5.341  -4.447  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.737  -2.246   0.280  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.382   0.305   1.927  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.686  -1.195   3.751  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.682  -1.361   2.268  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.163  -3.439   2.615  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.006   1.131   3.361  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.119  -0.693   4.261  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.560   1.195   1.935  0.00  0.00           H+0
HETATM  122  H   UNK     0      -8.579  -0.573   2.040  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.365   1.394   3.627  0.00  0.00           H+0
HETATM  124  H   UNK     0     -10.406  -0.354   3.858  0.00  0.00           H+0
HETATM  125  H   UNK     0     -11.422  -0.722   1.634  0.00  0.00           H+0
HETATM  126  H   UNK     0     -12.307   0.589   2.550  0.00  0.00           H+0
HETATM  127  H   UNK     0     -11.141   3.071   1.872  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.944  -0.989   0.281  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.909  -0.145  -0.975  0.00  0.00           H+0
HETATM  130  H   UNK     0     -10.540  -0.740  -1.353  0.00  0.00           H+0
HETATM  131  H   UNK     0      -9.626   1.008   6.132  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.085   1.053   0.225  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.525   0.837   0.874  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.110   2.463   2.091  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.129   3.422   0.598  0.00  0.00           H+0
HETATM  136  H   UNK     0       1.733   3.590   2.810  0.00  0.00           H+0
HETATM  137  H   UNK     0       3.491   4.280  -0.924  0.00  0.00           H+0
HETATM  138  H   UNK     0       5.256   5.091  -0.248  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4   73   74                                             
CONECT    4    3    5   75   76                                             
CONECT    5    4    6   77   78                                             
CONECT    6    5    7   79   80                                             
CONECT    7    6    8   81                                                  
CONECT    8    7    9   82                                                  
CONECT    9    8   10   83   84                                             
CONECT   10    9   11   85   86                                             
CONECT   11   10   12   87   88                                             
CONECT   12   11   13   89   90                                             
CONECT   13   12   14   91   92                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   93                                                  
CONECT   17   16   18   66   94                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   95                                                  
CONECT   21   20   22   61   96                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   97                                                  
CONECT   25   24   26   28   98                                             
CONECT   26   25   27   99  100                                             
CONECT   27   26  101                                                       
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31  102                                                  
CONECT   31   30   32   40  103                                             
CONECT   32   31   33  104  105                                             
CONECT   33   32   34  106  107                                             
CONECT   34   33   35  108  109                                             
CONECT   35   34   36   37                                                  
CONECT   36   35  110                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37  111  112  113                                             
CONECT   39   37                                                            
CONECT   40   31   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  114                                                  
CONECT   43   42   44   46  115                                             
CONECT   44   43   45  116  117                                             
CONECT   45   44  118                                                       
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49  119                                                  
CONECT   49   48   50   58  120                                             
CONECT   50   49   51  121  122                                             
CONECT   51   50   52  123  124                                             
CONECT   52   51   53  125  126                                             
CONECT   53   52   54   55                                                  
CONECT   54   53  127                                                       
CONECT   55   53   56   57                                                  
CONECT   56   55  128  129  130                                             
CONECT   57   55                                                            
CONECT   58   49   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58  131                                                       
CONECT   61   21   62  132  133                                             
CONECT   62   61   63  134  135                                             
CONECT   63   62   64  136                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   17  137                                             
CONECT   67   66  138                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    4                                                            
CONECT   77    5                                                            
CONECT   78    5                                                            
CONECT   79    6                                                            
CONECT   80    6                                                            
CONECT   81    7                                                            
CONECT   82    8                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   11                                                            
CONECT   89   12                                                            
CONECT   90   12                                                            
CONECT   91   13                                                            
CONECT   92   13                                                            
CONECT   93   16                                                            
CONECT   94   17                                                            
CONECT   95   20                                                            
CONECT   96   21                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   32                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   34                                                            
CONECT  110   36                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   38                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   52                                                            
CONECT  127   54                                                            
CONECT  128   56                                                            
CONECT  129   56                                                            
CONECT  130   56                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   62                                                            
CONECT  135   62                                                            
CONECT  136   63                                                            
CONECT  137   66                                                            
CONECT  138   67                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  276    0
END
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3D PDB for NP0003156 (Marinobactin B)

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SMILES for NP0003156 (Marinobactin B)
[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@]1([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])=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)N([H])C([H])([H])C1([H])[H])C([H])([H])O[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]
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INCHI for NP0003156 (Marinobactin B)
InChI=1S/C42H71N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-19-33(56)49-34-35(57)41(63)43-21-20-29(45-40(34)62)37(59)48-31(24-52)38(60)44-28(17-15-22-50(66)26(2)54)36(58)47-32(25-53)39(61)46-30(42(64)65)18-16-23-51(67)27(3)55/h9-10,28-32,34-35,52-53,57,66-67H,4-8,11-25H2,1-3H3,(H,43,63)(H,44,60)(H,45,62)(H,46,61)(H,47,58)(H,48,59)(H,49,56)(H,64,65)/b10-9-/t28-,29+,30+,31-,32+,34-,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
2-{[2-({2-[(1,3-dihydroxy-2-{[hydroxy(6,7,9-trihydroxy-8-{[(7Z)-1-hydroxytetradec-7-en-1-ylidene]amino}-3,4,7,8-tetrahydro-2H-1,5-diazonin-2-yl)methylidene]amino}propylidene)amino]-1-hydroxy-5-(N-hydroxyacetamido)pentylidene}amino)-1,3-dihydroxypropylidene]amino}-5-(N-hydroxyacetamido)pentanoateGenerator
Chemical FormulaNot Available
Average MassNot Available
Monoisotopic MassNot Available
IUPAC Name(2R)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2R,7S,8S)-7-hydroxy-6,9-dioxo-8-[(7Z)-tetradec-7-enamido]-1,5-diazonan-2-yl]formamido}propanamido]-5-(N-hydroxyacetamido)pentanamido]propanamido]-5-(N-hydroxyacetamido)pentanoic acid
Traditional Name(2R)-2-[(2R)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2R,7S,8S)-7-hydroxy-6,9-dioxo-8-[(7Z)-tetradec-7-enamido]-1,5-diazonan-2-yl]formamido}propanamido]-5-(N-hydroxyacetamido)pentanamido]propanamido]-5-(N-hydroxyacetamido)pentanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCCCC(=O)NC1C(O)C(=O)NCCC(NC1=O)C(=O)NC(CO)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/C42H71N9O16/c1-4-5-6-7-8-9-10-11-12-13-14-19-33(56)49-34-35(57)41(63)43-21-20-29(45-40(34)62)37(59)48-31(24-52)38(60)44-28(17-15-22-50(66)26(2)54)36(58)47-32(25-53)39(61)46-30(42(64)65)18-16-23-51(67)27(3)55/h9-10,28-32,34-35,52-53,57,66-67H,4-8,11-25H2,1-3H3,(H,43,63)(H,44,60)(H,45,62)(H,46,61)(H,47,58)(H,48,59)(H,49,56)(H,64,65)/b10-9-
InChI KeyOHOCBHDWJUIPDU-KTKRTIGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Marinobacter sp.NPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.39ALOGPS
logP-4.2ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.64ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area382.77 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity235.95 m³·mol⁻¹ChemAxon
Polarizability99.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002211  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444971  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583714  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References