NP-MRD: Showing NP-Card for Micropeptin E (NP0008336)

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Record Information

Version

2.0

Created at

2020-12-09 05:57:03 UTC

Updated at

2021-07-15 17:00:08 UTC

NP-MRD ID

NP0008336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Micropeptin E

Provided By

NPAtlas

Description

Micropeptin E is found in Microcystis aeruginosa and Microcystis aeruginosa NIES-100. Based on a literature review very few articles have been published on (4S)-4-[(1-hydroxyhexylidene)amino]-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}butanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

142145  0  0  0  0            999 V2000
   10.4621   -2.6697   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3939   -1.8921   -3.8597 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6229   -0.8301   -3.1329 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5553   -1.4723   -2.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7585   -0.4301   -1.5256 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7152   -1.0518   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -2.2838   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -0.2531    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -0.7976    1.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4102   -0.6954    2.4707 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6779   -1.4544    2.6858 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5915   -2.8902    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -3.4590    2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -3.6780    2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.1134    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.7283   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.3590    1.6742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.3483    1.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1280    1.5160    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.2351    3.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.8592    2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.4966    1.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9679    5.0438    1.5355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1736    5.7779    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    6.0645   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    6.7548   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    7.1849   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    7.8888   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    6.9003    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    6.2134    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    3.1476    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    2.9883   -0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    2.9762   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    2.1926   -0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1378    1.7271    1.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0558    2.6759    1.8109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4774    2.5638    1.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1135    3.7596    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.3519   -0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.9393   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    3.9160   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    1.5561   -0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2382    1.0051   -2.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1320    1.9921   -3.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2799    2.9198   -3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.2127   -4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    0.6777    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508    1.1131    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -0.4612    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -0.5538    2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -1.7148    0.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1135   -2.8531    0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6332   -4.2169    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -4.9102   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6916   -6.8782    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123   -8.1838    0.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -6.1817    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -4.9020    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.8311   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -2.1967   -1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.5813   -0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.8814    0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800   -3.3980    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6929   -3.8746    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -4.0572   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -1.2857   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.6191   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.4971    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.6164    1.5498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4149   -0.4443    2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -2.0015   -5.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474   -3.4662   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -3.1308   -5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -1.4759   -4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -2.6024   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3270   -0.2458   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038   -0.1286   -3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8239   -2.0126   -2.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9972   -2.1649   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4746    0.1478   -0.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    0.2860   -2.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1352    0.7879    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206   -1.8699    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -0.9814    3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481    0.3978    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884   -1.0145    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294   -1.2624    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -4.3264    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.0509    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.6571    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    3.5721    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    3.3994    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    5.2525    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    5.3387    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    5.7477   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    6.9772   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    8.9002   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    7.2388    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    5.9883    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    3.5410   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.2780   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    0.7625    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9330    1.7268    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    4.5111    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    2.3626   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1470    0.4106   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2739    2.4064   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119553D          

142145  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008336

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63)/t29-,34+,35+,36+,37+,38+,40-,42+,43+/m1/s1

> <INCHI_KEY>
ACMHKGWLZHYQFH-YEZRCUTOSA-N

> <FORMULA>
C50H71N7O14

> <MOLECULAR_WEIGHT>
994.153

> <EXACT_MASS>
993.505899994

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
104.00804483824459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hexanamido-4-{[(5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.486792329333333

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.200069101882196

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.093117211156755

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713

> <JCHEM_POLAR_SURFACE_AREA>
310.40999999999997

> <JCHEM_REFRACTIVITY>
255.01120000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hexanamido-4-{[(5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
   10.4621   -2.6697   -4.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3939   -1.8921   -3.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6229   -0.8301   -3.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5553   -1.4723   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7585   -0.4301   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   -1.0518   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -2.2838   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366   -0.2531    0.1938 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070   -0.7976    1.0660 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4102   -0.6954    2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779   -1.4544    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5915   -2.8902    2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138   -3.4590    2.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251   -3.6780    2.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -0.1134    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    0.7283   -0.0545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -0.3590    1.6742 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.3483    1.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1280    1.5160    2.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    1.2351    3.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    2.8592    2.0531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    3.4966    1.4664 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9679    5.0438    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    5.7779    0.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    6.0645   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878    6.7548   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783    7.1849   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    7.8888   -0.8946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    6.9003    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703    6.2134    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    3.1476    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    2.9883   -0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    2.9762   -0.6176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    2.1926   -0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1378    1.7271    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    2.6759    1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    2.5638    1.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1135    3.7596    1.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3121    2.3519   -0.2159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1751    2.9393   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    3.9160   -1.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3714    1.5561   -0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2382    1.0051   -2.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320    1.9921   -3.2751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2799    2.9198   -3.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    1.2127   -4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1027    0.6777    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3508    1.1131    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507   -0.4612    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -0.5538    2.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -1.7148    0.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1135   -2.8531    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7150   -4.9102   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476   -6.2263   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2123   -8.1838    0.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -6.1817    1.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -4.9020    1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -1.8311   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071   -2.1967   -1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677   -1.5813   -0.6939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.8814    0.2168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7800   -3.3980    0.2883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6929   -3.8746    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -4.0572   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -1.2857   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -1.6191   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -0.4971    0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.6164    1.5498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4149   -0.4443    2.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685   -2.0015   -5.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9474   -3.4662   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0218   -3.1308   -5.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   -1.4759   -4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -2.6024   -3.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3270   -0.2458   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038   -0.1286   -3.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6438   -0.9814    3.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0294   -1.2624    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9121   -4.3264    3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -1.0509    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758    0.6571    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    3.5721    2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    3.3994    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9237    5.2525    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1061    5.3387    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781    5.7477   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1756    6.9772   -2.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    8.9002   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1551    7.2388    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    5.9883    2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8595    3.5410   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157    1.2780   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7556    0.7625    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    1.4839    1.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    2.4213    2.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7087    3.7088    1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    1.7268    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285    4.5111    1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2231    2.3626   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    0.3596   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470    0.4106   -2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    2.5409   -3.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2276    3.8245   -2.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2750    3.3045   -4.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2739    2.4064   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0237    0.6101   -4.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0839   -0.8486    3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 58 59  2  0
 51 60  1  0
 60 61  2  0
 60 62  1  0
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 67 68  2  0
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 59 53  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
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  2 76  1  0
  3 77  1  0
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  4 80  1  0
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  5 82  1  0
  8 83  1  0
  9 84  1  6
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 10 86  1  0
 11 87  1  0
 11 88  1  0
 14 89  1  0
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 18 91  1  6
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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      10.462  -2.670  -4.744  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.394  -1.892  -3.860  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.623  -0.830  -3.133  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.555  -1.472  -2.293  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.758  -0.430  -1.526  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.715  -1.052  -0.676  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.521  -2.284  -0.722  0.00  0.00           O+0
HETATM    8  N   UNK     0       6.937  -0.253   0.194  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.907  -0.798   1.066  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.410  -0.695   2.471  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.678  -1.454   2.686  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591  -2.890   2.473  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.514  -3.459   2.202  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.725  -3.678   2.568  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.609  -0.113   0.871  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.512   0.728  -0.055  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.482  -0.359   1.674  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.199   0.348   1.439  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.128   1.516   2.340  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.345   1.235   3.584  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.870   2.859   2.053  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.722   3.497   1.466  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.968   5.044   1.536  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.174   5.778   0.944  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.161   6.064  -0.401  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.188   6.755  -1.024  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.278   7.185  -0.296  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.342   7.889  -0.895  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.299   6.900   1.058  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.270   6.213   1.662  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.481   3.148   0.058  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.563   2.988  -0.627  0.00  0.00           O+0
HETATM   33  N   UNK     0      -0.735   2.976  -0.618  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.885   2.193  -0.342  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.138   1.727   1.040  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.056   2.676   1.811  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.477   2.564   1.268  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.114   3.760   1.537  0.00  0.00           O+0
HETATM   39  N   UNK     0      -4.312   2.352  -0.216  0.00  0.00           N+0
HETATM   40  C   UNK     0      -3.175   2.939  -0.763  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.926   3.916  -1.504  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.371   1.556  -0.772  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.238   1.005  -2.144  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.132   1.992  -3.275  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.280   2.920  -3.413  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.091   1.213  -4.620  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.103   0.678   0.179  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.351   1.113   0.407  0.00  0.00           O+0
HETATM   49  N   UNK     0      -5.851  -0.461   0.891  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.481  -0.554   2.250  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.122  -1.715   0.635  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.114  -2.853   0.825  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.633  -4.217   0.649  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.715  -4.910  -0.540  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.248  -6.226  -0.650  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.692  -6.878   0.418  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.212  -8.184   0.363  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.612  -6.182   1.606  0.00  0.00           C+0
HETATM   59  C   UNK     0      -5.066  -4.902   1.716  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.357  -1.831  -0.549  0.00  0.00           C+0
HETATM   61  O   UNK     0      -4.907  -2.197  -1.667  0.00  0.00           O+0
HETATM   62  N   UNK     0      -2.968  -1.581  -0.694  0.00  0.00           N+0
HETATM   63  C   UNK     0      -1.901  -1.881   0.217  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.780  -3.398   0.288  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.693  -3.875   1.198  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.802  -4.057  -1.060  0.00  0.00           C+0
HETATM   67  C   UNK     0      -0.603  -1.286  -0.256  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.317  -1.619  -1.449  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.125  -0.497   0.538  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.040  -0.616   1.550  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.415  -0.444   2.941  0.00  0.00           C+0
HETATM   72  H   UNK     0       9.668  -2.002  -5.125  0.00  0.00           H+0
HETATM   73  H   UNK     0       9.947  -3.466  -4.150  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.022  -3.131  -5.602  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.251  -1.476  -4.440  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.803  -2.602  -3.107  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.327  -0.246  -2.510  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.204  -0.129  -3.887  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.824  -2.013  -2.932  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.997  -2.165  -1.565  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.475   0.148  -0.872  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.359   0.286  -2.261  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.135   0.788   0.189  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.821  -1.870   0.780  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.644  -0.981   3.225  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.648   0.398   2.640  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.488  -1.014   2.058  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.029  -1.262   3.745  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.912  -4.326   3.331  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.549  -1.051   2.446  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.276   0.657   0.372  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.653   3.572   2.317  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.207   3.399   2.070  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.924   5.253   1.019  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.106   5.339   2.600  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.678   5.748  -1.037  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.176   6.977  -2.078  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.271   8.900  -0.919  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.155   7.239   1.628  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.278   5.988   2.713  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.860   3.541  -1.559  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.816   1.278  -0.996  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.756   0.763   1.013  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.298   1.484   1.672  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.979   2.421   2.865  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.709   3.709   1.629  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.933   1.727   1.751  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.529   4.511   1.736  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.223   2.363  -1.045  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.338   0.360  -2.280  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.147   0.411  -2.356  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.194   2.541  -3.271  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.228   3.825  -2.772  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.275   3.305  -4.462  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.274   2.406  -3.312  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.235   0.542  -4.656  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.024   0.610  -4.603  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.151   1.931  -5.444  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.937  -1.177   2.938  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.508  -1.007   2.122  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.625   0.429   2.710  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.422  -1.808   1.523  0.00  0.00           H+0
HETATM  123  H   UNK     0      -6.592  -2.794   1.835  0.00  0.00           H+0
HETATM  124  H   UNK     0      -6.963  -2.631   0.116  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.163  -4.464  -1.414  0.00  0.00           H+0
HETATM  126  H   UNK     0      -5.315  -6.772  -1.597  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.281  -8.454   0.128  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.167  -6.703   2.466  0.00  0.00           H+0
HETATM  129  H   UNK     0      -4.994  -4.386   2.651  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.638  -1.105  -1.603  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.098  -1.522   1.241  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.745  -3.715   0.783  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.206  -4.209   0.628  0.00  0.00           H+0
HETATM  134  H   UNK     0      -0.332  -3.127   1.923  0.00  0.00           H+0
HETATM  135  H   UNK     0      -1.005  -4.751   1.830  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.398  -3.430  -1.770  0.00  0.00           H+0
HETATM  137  H   UNK     0      -2.316  -5.041  -1.050  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.771  -4.133  -1.441  0.00  0.00           H+0
HETATM  139  H   UNK     0       1.516  -1.633   1.622  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.224   0.599   3.177  0.00  0.00           H+0
HETATM  141  H   UNK     0      -0.531  -1.033   3.005  0.00  0.00           H+0
HETATM  142  H   UNK     0       1.084  -0.849   3.730  0.00  0.00           H+0
CONECT    1    2   72   73   74                                             
CONECT    2    1    3   75   76                                             
CONECT    3    2    4   77   78                                             
CONECT    4    3    5   79   80                                             
CONECT    5    4    6   81   82                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   83                                                  
CONECT    9    8   10   15   84                                             
CONECT   10    9   11   85   86                                             
CONECT   11   10   12   87   88                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   89                                                       
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   90                                                  
CONECT   18   17   19   70   91                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   92                                                  
CONECT   22   21   23   31   93                                             
CONECT   23   22   24   94   95                                             
CONECT   24   23   25   30                                                  
CONECT   25   24   26   96                                                  
CONECT   26   25   27   97                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   98                                                       
CONECT   29   27   30   99                                                  
CONECT   30   29   24  100                                                  
CONECT   31   22   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34  101                                                  
CONECT   34   33   35   40  102                                             
CONECT   35   34   36  103  104                                             
CONECT   36   35   37  105  106                                             
CONECT   37   36   38   39  107                                             
CONECT   38   37  108                                                       
CONECT   39   37   40   42                                                  
CONECT   40   39   41   34                                                  
CONECT   41   40                                                            
CONECT   42   39   43   47  109                                             
CONECT   43   42   44  110  111                                             
CONECT   44   43   45   46  112                                             
CONECT   45   44  113  114  115                                             
CONECT   46   44  116  117  118                                             
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49  119  120  121                                             
CONECT   51   49   52   60  122                                             
CONECT   52   51   53  123  124                                             
CONECT   53   52   54   59                                                  
CONECT   54   53   55  125                                                  
CONECT   55   54   56  126                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  127                                                       
CONECT   58   56   59  128                                                  
CONECT   59   58   53  129                                                  
CONECT   60   51   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  130                                                  
CONECT   63   62   64   67  131                                             
CONECT   64   63   65   66  132                                             
CONECT   65   64  133  134  135                                             
CONECT   66   64  136  137  138                                             
CONECT   67   63   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71   18  139                                             
CONECT   71   70  140  141  142                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    2                                                            
CONECT   76    2                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    4                                                            
CONECT   81    5                                                            
CONECT   82    5                                                            
CONECT   83    8                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   10                                                            
CONECT   87   11                                                            
CONECT   88   11                                                            
CONECT   89   14                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   23                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   33                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   42                                                            
CONECT  110   43                                                            
CONECT  111   43                                                            
CONECT  112   44                                                            
CONECT  113   45                                                            
CONECT  114   45                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   50                                                            
CONECT  120   50                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   54                                                            
CONECT  126   55                                                            
CONECT  127   57                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   65                                                            
CONECT  134   65                                                            
CONECT  135   65                                                            
CONECT  136   66                                                            
CONECT  137   66                                                            
CONECT  138   66                                                            
CONECT  139   70                                                            
CONECT  140   71                                                            
CONECT  141   71                                                            
CONECT  142   71                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  290    0
END

RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4S)-4-[(1-Hydroxyhexylidene)amino]-4-{[(2S,5S,8S,11R,12S,15S,18S,21R)-6,13,16,21-tetrahydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}butanoate	Generator

Chemical Formula

C₅₀H₇₁N₇O₁₄

Average Mass

994.1530 Da

Monoisotopic Mass

993.50590 Da

IUPAC Name

(4S)-4-hexanamido-4-{[(5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}butanoic acid

Traditional Name

(4S)-4-hexanamido-4-{[(5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C50H71N7O14/c1-8-9-10-11-39(60)51-34(21-23-41(62)63)44(64)55-43-29(6)71-50(70)42(28(4)5)54-46(66)37(26-31-14-18-33(59)19-15-31)56(7)49(69)38(24-27(2)3)57-40(61)22-20-35(48(57)68)52-45(65)36(53-47(43)67)25-30-12-16-32(58)17-13-30/h12-19,27-29,34-38,40,42-43,58-59,61H,8-11,20-26H2,1-7H3,(H,51,60)(H,52,65)(H,53,67)(H,54,66)(H,55,64)(H,62,63)/t29-,34+,35+,36+,37+,38+,40-,42+,43+/m1/s1

InChI Key

ACMHKGWLZHYQFH-YEZRCUTOSA-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
Microcystis aeruginosa	-	KNApSAcK
Microcystis aeruginosa NIES-100	NPAtlas	19260658

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	2.11	ALOGPS
logP	2.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.09	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	310.41 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	255.01 m³·mol⁻¹	ChemAxon
Polarizability	104.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA006528

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24620523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638463

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Micropeptin E (NP0008336)

MOL for NP0008336 (Micropeptin E)

3D MOL for NP0008336 (Micropeptin E)

3D SDF for NP0008336 (Micropeptin E)

3D-SDF for NP0008336 (Micropeptin E)

PDB for NP0008336 (Micropeptin E)

3D PDB for NP0008336 (Micropeptin E)

SMILES for NP0008336 (Micropeptin E)

INCHI for NP0008336 (Micropeptin E)

Structure for NP0008336 (Micropeptin E)

3D Structure for NP0008336 (Micropeptin E)