Np mrd loader

Showing NP-Card for Ngercheumicin F (NP0012334)

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Record Information
Version2.0
Created at2021-01-05 21:44:46 UTC
Updated at2021-07-15 17:11:29 UTC
NP-MRD IDNP0012334
Secondary Accession NumbersNone
Natural Product Identification
Common NameNgercheumicin F
Provided ByNPAtlasNPAtlas Logo
Description Ngercheumicin F is found in Photobacterium sp. Ngercheumicin F was first documented in 2013 (PMID: 24351904). Based on a literature review very few articles have been published on Ngercheumicin F.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012334 (Ngercheumicin F)


  Mrv1652307012121593D          

136136  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0012334 (Ngercheumicin F)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   15.2032   -1.3535   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -1.0837   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    0.0009   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    0.2897   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9184    0.7485   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    1.0505   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -0.0945   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -0.1536   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843    0.9107   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.5466   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    2.2146   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.5205   -3.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2319    0.8980   -4.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    0.4691   -3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    1.1337   -3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.3979   -3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.4384   -2.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.1653   -2.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032    1.8056   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    2.6551   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1701    3.3037    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    3.7195   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.2350   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.0073   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.5550   -2.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.5473   -1.7213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3683   -0.1000   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.3549   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    0.0039   -1.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463   -0.8722   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9613   -1.9487   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -2.7894   -2.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358   -0.0519   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    1.0067   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1549   -0.3578   -0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -0.6431    0.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6014   -0.1400    1.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8357   -0.7797    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    1.2402    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991   -2.1076    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2673   -2.7631    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -2.8598    1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -2.7323    2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9182   -1.9740    3.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -1.9061    4.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7665   -1.1065    6.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024   -3.3187    5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -2.4110    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -3.5338    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -1.3092    2.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.4724    2.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8322    0.7868    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    1.9697    2.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3171    1.6846    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    2.6169    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.2044    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.0521    2.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -0.2922    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.0372   -0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0854   -2.5309   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0342   -2.2659    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0152   -1.4879   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267   -0.5171    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2623   -1.9991   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0697   -0.6935   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0444   -0.2709    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8151    0.9228   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -0.6074   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686    1.1006    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534    1.6527   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120   -0.0384   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633    1.2612   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    1.9942   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207   -0.9775   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -1.0700   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    0.5366    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.6811   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.8651   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    2.3551   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    2.8919   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    3.0204   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2549   -4.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    1.5120   -4.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.0409   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -0.3389   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.5682   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.9618   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.3431   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.8977   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    2.0480   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    4.0190    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    3.7627    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.5421    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    4.2393   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    4.4747   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    3.3464   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    1.5086   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -1.3835   -2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8797    1.0587   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -1.3525   -0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9144   -2.4869   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9528   -3.4751   -1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0012334 (Ngercheumicin F)


  Mrv1652307012121593D          

136136  0  0  0  0            999 V2000
   15.2032   -1.3535   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -1.0837   -0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1633    0.0009   -0.0051 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8337    0.2897   -0.6313 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9184    0.7485   -2.0493 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5388    1.0505   -2.6222 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6372   -0.0945   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -0.1536   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843    0.9107   -1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6827    1.5466   -1.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2881    2.2146   -2.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1051    1.5205   -3.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2319    0.8980   -4.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    0.4691   -3.7721 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7118    1.1337   -3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.3979   -3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.4384   -2.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.1653   -2.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032    1.8056   -1.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7182    2.6551   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1701    3.3037    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    3.7195   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.2350   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.0073   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0012334

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30+,31+,32+,33+,34+,36-,37-/m0/s1

> <INCHI_KEY>
RHJAHLYWTDULNL-HJTHNFCZSA-N

> <FORMULA>
C43H76N6O11

> <MOLECULAR_WEIGHT>
853.112

> <EXACT_MASS>
852.557207291

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
94.815433444751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,7Z)-3-hydroxy-N-[(1R)-1-{[(3R,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]tetradec-7-enamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.674820483

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.729123320553661

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218282255066319

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444008917539767

> <JCHEM_POLAR_SURFACE_AREA>
261.59

> <JCHEM_REFRACTIVITY>
225.29540000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,7Z)-3-hydroxy-N-[(1R)-1-{[(3R,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]tetradec-7-enamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0012334 (Ngercheumicin F)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   15.2032   -1.3535   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8640   -1.0837   -0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1633    0.0009   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8337    0.2897   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9184    0.7485   -2.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5388    1.0505   -2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6372   -0.0945   -2.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4802   -0.1536   -1.9435 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843    0.9107   -1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    1.5466   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2881    2.2146   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    1.5205   -3.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2319    0.8980   -4.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9945    0.4691   -3.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    1.1337   -3.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.3979   -3.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    0.4384   -2.8852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    1.1653   -2.5214 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032    1.8056   -1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    2.6551   -0.6295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1701    3.3037    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813    3.7195   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724    0.2350   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5850   -1.0073   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585    0.5550   -2.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588   -0.5473   -1.7213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3683   -0.1000   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    0.3549   -3.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418    0.0039   -1.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7463   -0.8722   -1.3882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9613   -1.9487   -2.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8839   -2.7894   -2.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0358   -0.0519   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0328    1.0067   -2.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1549   -0.3578   -0.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2993   -0.6431    0.8272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6014   -0.1400    1.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8357   -0.7797    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7369    1.2402    1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1991   -2.1076    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2673   -2.7631    0.7324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1085   -2.8598    1.4240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2825   -2.7323    2.6268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9182   -1.9740    3.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0808   -1.9061    4.9565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7665   -1.1065    6.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9024   -3.3187    5.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -2.4110    2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3753   -3.5338    1.6906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -1.3092    2.0074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.4724    2.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8322    0.7868    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    1.9697    2.6122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3171    1.6846    1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    2.6169    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299   -0.2044    2.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    0.0521    2.8347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263   -0.2922    0.7319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -1.0372   -0.3317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0854   -2.5309   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0342   -2.2659    0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0152   -1.4879   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4267   -0.5171    0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2623   -1.9991   -0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0697   -0.6935   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0444   -0.2709    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8151    0.9228   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -0.6074   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3686    1.1006    0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534    1.6527   -2.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4120   -0.0384   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633    1.2612   -3.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1964    1.9942   -2.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207   -0.9775   -3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -1.0700   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    0.5366    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    1.6811   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    0.8651   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    2.3551   -0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064    2.8919   -2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0930    3.0204   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2549   -4.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    1.5120   -4.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.0409   -4.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -0.3389   -3.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195   -0.5682   -2.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.9618   -3.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7751    2.3431   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9560    0.8977   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433    2.0480   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    4.0190    0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    3.7627    1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    2.5421    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237    4.2393   -1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012334 (Ngercheumicin F)

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      15.203  -1.353  -0.099  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.864  -1.084  -0.767  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.163   0.001  -0.005  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.834   0.290  -0.631  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.918   0.749  -2.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.539   1.050  -2.622  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.637  -0.095  -2.627  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.480  -0.154  -1.944  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.984   0.911  -1.110  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.683   1.547  -1.325  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.288   2.215  -2.550  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.105   1.521  -3.827  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.232   0.898  -4.312  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.995   0.469  -3.772  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.712   1.134  -3.404  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.629   2.398  -3.566  0.00  0.00           O+0
HETATM   17  N   UNK     0       2.601   0.438  -2.885  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.366   1.165  -2.521  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.803   1.806  -1.170  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.718   2.655  -0.630  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.170   3.304   0.702  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.381   3.720  -1.622  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.272   0.235  -2.259  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.585  -1.007  -2.259  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.059   0.555  -2.010  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.059  -0.547  -1.721  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.368  -0.100  -2.135  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.286   0.355  -3.416  0.00  0.00           O+0
HETATM   29  N   UNK     0      -4.642   0.004  -1.628  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.746  -0.872  -1.388  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.961  -1.949  -2.464  0.00  0.00           C+0
HETATM   32  O   UNK     0      -4.884  -2.789  -2.616  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.036  -0.052  -1.327  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.033   1.007  -2.046  0.00  0.00           O+0
HETATM   35  N   UNK     0      -8.155  -0.358  -0.585  0.00  0.00           N+0
HETATM   36  C   UNK     0      -8.299  -0.643   0.827  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.601  -0.140   1.414  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.836  -0.780   0.902  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.737   1.240   1.276  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.199  -2.108   1.006  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.267  -2.763   0.732  0.00  0.00           O+0
HETATM   42  N   UNK     0      -7.109  -2.860   1.424  0.00  0.00           N+0
HETATM   43  C   UNK     0      -6.282  -2.732   2.627  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.918  -1.974   3.704  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.081  -1.906   4.957  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.766  -1.107   6.060  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.902  -3.319   5.554  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.948  -2.411   2.139  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.375  -3.534   1.691  0.00  0.00           O+0
HETATM   50  N   UNK     0      -4.137  -1.309   2.007  0.00  0.00           N+0
HETATM   51  C   UNK     0      -3.362  -0.472   2.843  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.832   0.787   3.395  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.215   1.970   2.612  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.317   1.685   1.636  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.076   2.617   1.832  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.030  -0.204   2.063  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.087   0.052   2.835  0.00  0.00           O+0
HETATM   58  O   UNK     0      -2.126  -0.292   0.732  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.793  -1.037  -0.332  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.085  -2.531  -0.305  0.00  0.00           C+0
HETATM   61  H   UNK     0      15.034  -2.266   0.544  0.00  0.00           H+0
HETATM   62  H   UNK     0      16.015  -1.488  -0.825  0.00  0.00           H+0
HETATM   63  H   UNK     0      15.427  -0.517   0.610  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.262  -1.999  -0.792  0.00  0.00           H+0
HETATM   65  H   UNK     0      14.070  -0.694  -1.797  0.00  0.00           H+0
HETATM   66  H   UNK     0      13.044  -0.271   1.078  0.00  0.00           H+0
HETATM   67  H   UNK     0      13.815   0.923  -0.049  0.00  0.00           H+0
HETATM   68  H   UNK     0      11.168  -0.607  -0.597  0.00  0.00           H+0
HETATM   69  H   UNK     0      11.369   1.101   0.002  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.553   1.653  -2.113  0.00  0.00           H+0
HETATM   71  H   UNK     0      12.412  -0.038  -2.657  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.763   1.261  -3.732  0.00  0.00           H+0
HETATM   73  H   UNK     0      10.196   1.994  -2.240  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.921  -0.978  -3.238  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.912  -1.070  -2.055  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.943   0.537   0.006  0.00  0.00           H+0
HETATM   77  H   UNK     0       8.818   1.681  -0.971  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.826   0.865  -0.924  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.614   2.355  -0.500  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.406   2.892  -2.294  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.093   3.020  -2.740  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.774   2.255  -4.592  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.004   1.512  -4.460  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.851   0.041  -4.782  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.170  -0.339  -3.076  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.619  -0.568  -2.748  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.205   1.962  -3.215  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.775   2.343  -1.323  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.956   0.898  -0.516  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.143   2.048  -0.365  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.967   4.019   0.409  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.284   3.763   1.128  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.661   2.542   1.332  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.324   4.239  -1.993  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.256   4.475  -1.109  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.093   3.346  -2.541  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.417   1.509  -2.050  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.610  -1.383  -2.366  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.880   1.059  -1.341  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.752  -1.353  -0.389  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.914  -2.487  -2.284  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.099  -1.409  -3.425  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.953  -3.475  -1.885  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.088  -0.393  -1.109  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.515  -0.098   1.358  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.529  -0.324   2.504  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.687  -0.080   1.226  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.133  -1.736   1.384  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.920  -0.783  -0.209  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.526   1.479   0.743  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.770  -3.684   0.799  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.223  -3.805   3.058  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.818  -2.602   4.030  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.389  -1.008   3.467  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.059  -1.548   4.821  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.409  -0.064   6.073  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.519  -1.543   7.060  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.875  -1.103   5.926  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.807  -3.910   5.406  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.578  -3.189   6.583  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.041  -3.765   4.999  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.027  -1.013   0.942  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.005  -1.081   3.734  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.010   1.104   4.160  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.694   0.627   4.136  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.662   2.768   3.299  0.00  0.00           H+0
HETATM  127  H   UNK     0      -6.331   1.940   2.069  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.383   0.631   1.368  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.195   2.271   0.689  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.030   2.276   0.779  0.00  0.00           H+0
HETATM  131  H   UNK     0      -3.331   3.723   1.730  0.00  0.00           H+0
HETATM  132  H   UNK     0      -2.095   2.479   2.278  0.00  0.00           H+0
HETATM  133  H   UNK     0      -0.609  -1.079  -0.310  0.00  0.00           H+0
HETATM  134  H   UNK     0      -1.745  -3.012   0.604  0.00  0.00           H+0
HETATM  135  H   UNK     0      -3.149  -2.657  -0.557  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.537  -2.947  -1.208  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   68   69                                             
CONECT    5    4    6   70   71                                             
CONECT    6    5    7   72   73                                             
CONECT    7    6    8   74                                                  
CONECT    8    7    9   75                                                  
CONECT    9    8   10   76   77                                             
CONECT   10    9   11   78   79                                             
CONECT   11   10   12   80   81                                             
CONECT   12   11   13   14   82                                             
CONECT   13   12   83                                                       
CONECT   14   12   15   84   85                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   86                                                  
CONECT   18   17   19   23   87                                             
CONECT   19   18   20   88   89                                             
CONECT   20   19   21   22   90                                             
CONECT   21   20   91   92   93                                             
CONECT   22   20   94   95   96                                             
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   97                                                  
CONECT   26   25   27   59   98                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   99                                                  
CONECT   30   29   31   33  100                                             
CONECT   31   30   32  101  102                                             
CONECT   32   31  103                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36  104                                                  
CONECT   36   35   37   40  105                                             
CONECT   37   36   38   39  106                                             
CONECT   38   37  107  108  109                                             
CONECT   39   37  110                                                       
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  111                                                  
CONECT   43   42   44   48  112                                             
CONECT   44   43   45  113  114                                             
CONECT   45   44   46   47  115                                             
CONECT   46   45  116  117  118                                             
CONECT   47   45  119  120  121                                             
CONECT   48   43   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51  122                                                  
CONECT   51   50   52   56  123                                             
CONECT   52   51   53  124  125                                             
CONECT   53   52   54   55  126                                             
CONECT   54   53  127  128  129                                             
CONECT   55   53  130  131  132                                             
CONECT   56   51   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   26  133                                             
CONECT   60   59  134  135  136                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    6                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   20                                                            
CONECT   91   21                                                            
CONECT   92   21                                                            
CONECT   93   21                                                            
CONECT   94   22                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   25                                                            
CONECT   98   26                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   31                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   46                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   55                                                            
CONECT  131   55                                                            
CONECT  132   55                                                            
CONECT  133   59                                                            
CONECT  134   60                                                            
CONECT  135   60                                                            
CONECT  136   60                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  272    0
END
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3D PDB for NP0012334 (Ngercheumicin F)

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SMILES for NP0012334 (Ngercheumicin F)
[H]OC([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(O[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])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0012334 (Ngercheumicin F)
InChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30+,31+,32+,33+,34+,36-,37-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(7Z)-3-Hydroxy-N-(3-methyl-1-{[(9S,12R,15S,16S)-5,8,11,14-tetrahydroxy-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}butyl)tetradec-7-enimidateGenerator
Chemical FormulaC43H76N6O11
Average Mass853.1120 Da
Monoisotopic Mass852.55721 Da
IUPAC Name(3R,7Z)-3-hydroxy-N-[(1R)-1-{[(3R,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]tetradec-7-enamide
Traditional Name(3R,7Z)-3-hydroxy-N-[(1R)-1-{[(3R,6R,9S,12R,15S,16S)-9-[(1S)-1-hydroxyethyl]-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-methylbutyl]tetradec-7-enamide
CAS Registry NumberNot Available
SMILES
CCCCCC\C=C/CCCC(O)CC(=O)NC(CC(C)C)C(=O)N[C@H]1[C@H](C)OC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC1=O)[C@H](C)O
InChI Identifier
InChI=1S/C43H76N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h15-16,25-34,36-37,50-52H,10-14,17-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)/b16-15-/t28-,29-,30?,31?,32?,33?,34+,36-,37-/m0/s1
InChI KeyRHJAHLYWTDULNL-HJTHNFCZSA-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
Photobacterium 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
logP3.11ALOGPS
logP2.67ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)10.22ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area261.59 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity225.3 m³·mol⁻¹ChemAxon
Polarizability94.82 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002702  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78445490  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583843  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kjaerulff L, Nielsen A, Mansson M, Gram L, Larsen TO, Ingmer H, Gotfredsen CH: Identification of four new agr quorum sensing-interfering cyclodepsipeptides from a marine Photobacterium. Mar Drugs. 2013 Dec 12;11(12):5051-62. doi: 10.3390/md11125051. [PubMed:24351904  ]