Np mrd loader

Showing NP-Card for [D‐Asp³,ADMAdda5]MC‐VR (NP0007325)

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Record Information
Version2.0
Created at2020-12-09 04:09:25 UTC
Updated at2021-07-15 16:57:17 UTC
NP-MRD IDNP0007325
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D‐Asp³,ADMAdda5]MC‐VR
Provided ByNPAtlasNPAtlas Logo
Description[D-Asp(3),ADMAdda5]MC-VR belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. [D‐Asp³,ADMAdda5]MC‐VR is found in Hapalosiphon. Based on a literature review very few articles have been published on [D-Asp(3),ADMAdda5]MC-VR.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)


  Mrv1652307012119513D          

141142  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -5.2866   -6.5731    2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0550    7.4745   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2696    8.6393   -1.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.9407    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0783    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3631    0.8961   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.1597   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)


  Mrv1652307012119513D          

141142  0  0  0  0            999 V2000
   -5.2866   -6.5731    2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6137   -5.3170    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9341   -4.3304   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007325

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H70N10O13/c1-25(2)40-45(66)56-36(47(69)70)24-38(60)53-34(16-13-21-51-48(49)50)44(65)54-33(18-17-26(3)22-27(4)37(71-31(8)59)23-32-14-11-10-12-15-32)28(5)41(62)55-35(46(67)68)19-20-39(61)58(9)30(7)43(64)52-29(6)42(63)57-40/h10-12,14-15,17-18,22,25,27-29,33-37,40H,7,13,16,19-21,23-24H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-22+/t27-,28-,29+,33-,34-,35+,36+,37-,40-/m0/s1

> <INCHI_KEY>
HISFNJANPCSYHI-VVVSBFLZSA-N

> <FORMULA>
C48H70N10O13

> <MOLECULAR_WEIGHT>
995.145

> <EXACT_MASS>
994.512382354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
105.45343786761504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-2.547441466218587

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6917316192878165

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0814624132917072

> <JCHEM_PKA_STRONGEST_BASIC>
10.838993454615938

> <JCHEM_POLAR_SURFACE_AREA>
360.21

> <JCHEM_REFRACTIVITY>
258.4295000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-isopropyl-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)

     RDKit          3D

141142  0  0  0  0  0  0  0  0999 V2000
   -5.2866   -6.5731    2.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055   -5.2558    1.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5235   -4.6450    1.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -5.3170    1.5288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169   -3.4825    0.4771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4553   -3.1612   -0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9341   -4.3304   -1.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -1.9306   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986   -1.9349   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4527   -0.8071   -0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2907    0.2715    0.0586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7589    0.1351   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3604    1.4473    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1701    0.0863   -1.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0119    0.5883    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6716   -0.0096    2.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    1.5269    1.8606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    2.8283    1.2599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5220    3.8389    2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0303    3.4366    3.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    5.1958    1.8709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    3.1522    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7097    3.2354    2.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.3974    3.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    3.1434    2.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062    3.0044    1.3088 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3232    4.3094    1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    5.4325    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    6.7360    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    6.5650   -0.6433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.4745   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    7.3107   -2.6641 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    8.6393   -1.4315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572    1.9407    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0783    2.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.7733    0.8959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    0.7739   -0.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2704    1.0494   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.8961   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    1.1597   -0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465    1.6364   -2.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7396    0.9512    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    1.1300   -0.1591 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6908    1.8856   -1.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331   -0.1900   -0.0721 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7230   -0.7792    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4541   -2.0716    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -3.2391    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -4.4445    1.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766   -4.4726    1.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4229   -3.3052    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   -2.1225    1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3088    0.1715   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0241   -0.3127   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4345    0.0548   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4549   -1.0721   -2.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.4162   -1.1714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2397   -0.4544   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   -1.6927   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.6943    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5036   -2.9598   -1.3261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7955   -3.5187   -1.5008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7022   -4.6723   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -5.0645   -2.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -5.3354   -2.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258   -4.1088   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -4.0692   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -3.7268    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -2.5340    1.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0742   -4.5853    2.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -4.7487    3.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1953   -7.1221    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -7.1329    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1682   -2.6599    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4762   -2.9594   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043   -3.9491   -2.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7187   -4.8299   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4942   -5.0547   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432   -0.6743   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.1900   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2498   -0.6322    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1321    1.5752    1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4180    1.5524    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7939    2.2620   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3519   -0.1537   -2.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5942    1.0593   -1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0331   -0.6333   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533    1.3030    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3590    2.8890    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6410    5.9051    2.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4054    4.1808    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    2.4866    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    3.1759    3.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    2.7137    0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    4.5855    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906    4.2098    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    5.2414   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502    5.6204    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    6.9928    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    7.5495    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    7.4884   -3.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    6.9929   -2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    8.6600   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    9.5495   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   -0.1668    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704    1.6642   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    1.3970   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2331    0.5414    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    0.8203   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5193    2.5459   -2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    1.8676   -2.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4220    0.5708    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050    1.6401    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    1.8813   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    1.4286   -2.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4567    2.9740   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526   -0.8640   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920   -0.0843    2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531   -0.9779    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747   -3.2535    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853   -5.3842    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2674   -5.4303    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4554   -3.4072    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -1.2020    2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9227   -0.7279   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5306    1.0181   -2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9283    0.1896   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3069   -0.2909   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421    0.5101   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.4888   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -1.2442   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -3.5899   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5491   -2.8257   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929   -6.2668   -2.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9172   -5.1157    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -3.3886   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786   -5.0889   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -4.9593    4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -3.8036    3.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676   -5.6281    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
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 29 30  1  0
 30 31  2  3
 31 32  1  0
 31 33  1  0
 26 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
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 39 40  1  0
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M  END
Download

PDB for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)

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      -5.287  -6.573   2.001  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.306  -5.256   1.747  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.524  -4.645   1.227  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.614  -5.317   1.529  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.717  -3.482   0.477  0.00  0.00           N+0
HETATM    6  C   UNK     0      -6.455  -3.161  -0.897  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.934  -4.330  -1.714  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.675  -1.931  -1.139  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.099  -1.935  -2.303  0.00  0.00           O+0
HETATM   10  N   UNK     0      -5.453  -0.807  -0.367  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.291   0.272   0.059  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.759   0.135  -0.149  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.360   1.447   0.403  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.170   0.086  -1.591  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.012   0.588   1.462  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.672  -0.010   2.357  0.00  0.00           O+0
HETATM   17  N   UNK     0      -5.042   1.527   1.861  0.00  0.00           N+0
HETATM   18  C   UNK     0      -4.907   2.828   1.260  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.522   3.839   2.164  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.030   3.437   3.238  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.556   5.196   1.871  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.437   3.152   1.054  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.710   3.235   2.334  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.380   3.397   3.385  0.00  0.00           O+0
HETATM   25  N   UNK     0      -1.299   3.143   2.446  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.406   3.004   1.309  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.323   4.309   1.050  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.639   5.433   0.757  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.122   6.736   0.495  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.998   6.565  -0.643  0.00  0.00           N+0
HETATM   31  C   UNK     0       1.055   7.474  -1.544  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.914   7.311  -2.664  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.270   8.639  -1.432  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.557   1.941   1.675  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.214   2.078   2.736  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.779   0.773   0.896  0.00  0.00           N+0
HETATM   37  C   UNK     0       0.899   0.774  -0.541  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.270   1.049  -1.032  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.363   0.896  -0.335  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.739   1.160  -0.784  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.947   1.636  -2.162  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.740   0.951   0.031  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.146   1.130  -0.159  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.691   1.886  -1.293  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.933  -0.190  -0.072  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.723  -0.779   1.289  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.454  -2.072   1.438  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.805  -3.239   1.117  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.468  -4.444   1.239  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.777  -4.473   1.681  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.423  -3.305   2.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.755  -2.123   1.875  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.309   0.172  -0.285  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.024  -0.313  -1.373  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.434   0.055  -1.597  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.455  -1.072  -2.173  0.00  0.00           O+0
HETATM   57  C   UNK     0       0.241  -0.416  -1.171  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.240  -0.454  -0.845  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.855  -1.693  -0.833  0.00  0.00           C+0
HETATM   60  O   UNK     0       1.829  -1.694   0.005  0.00  0.00           O+0
HETATM   61  N   UNK     0       0.504  -2.960  -1.326  0.00  0.00           N+0
HETATM   62  C   UNK     0      -0.796  -3.519  -1.501  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.702  -4.672  -2.442  0.00  0.00           C+0
HETATM   64  O   UNK     0       0.348  -5.064  -2.976  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.889  -5.335  -2.722  0.00  0.00           O+0
HETATM   66  C   UNK     0      -1.326  -4.109  -0.197  0.00  0.00           C+0
HETATM   67  C   UNK     0      -2.845  -4.069  -0.183  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.357  -3.727   1.175  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.132  -2.534   1.608  0.00  0.00           O+0
HETATM   70  N   UNK     0      -4.074  -4.585   2.055  0.00  0.00           N+0
HETATM   71  C   UNK     0      -3.442  -4.749   3.396  0.00  0.00           C+0
HETATM   72  H   UNK     0      -6.195  -7.122   1.802  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.473  -7.133   2.380  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.168  -2.660   1.002  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.476  -2.959  -1.382  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.104  -3.949  -2.341  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.719  -4.830  -2.312  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.494  -5.055  -0.998  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.443  -0.674  -0.001  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.995   1.190  -0.547  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.250  -0.632   0.480  0.00  0.00           H+0
HETATM   82  H   UNK     0      -8.132   1.575   1.466  0.00  0.00           H+0
HETATM   83  H   UNK     0      -9.418   1.552   0.132  0.00  0.00           H+0
HETATM   84  H   UNK     0      -7.794   2.262  -0.131  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.352  -0.154  -2.288  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.594   1.059  -1.962  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.033  -0.633  -1.682  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.353   1.303   2.648  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.359   2.889   0.244  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.641   5.905   2.574  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.405   4.181   0.600  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.986   2.487   0.317  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.854   3.176   3.388  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.917   2.714   0.396  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.982   4.585   1.896  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.991   4.210   0.172  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.230   5.241  -0.163  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.350   5.620   1.575  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.753   6.993   1.387  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.589   7.550   0.254  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.618   7.488  -3.642  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.887   6.993  -2.461  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.767   8.660  -1.543  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.753   9.550  -1.220  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.859  -0.167   1.385  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.270   1.664  -0.875  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.334   1.397  -2.049  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.233   0.541   0.682  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.425   0.820  -2.777  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.519   2.546  -2.286  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.968   1.868  -2.673  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.422   0.571   1.035  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.505   1.640   0.833  0.00  0.00           H+0
HETATM  114  H   UNK     0       8.863   1.881  -1.220  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.547   1.429  -2.271  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.457   2.974  -1.295  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.653  -0.864  -0.897  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.092  -0.084   2.066  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.653  -0.978   1.431  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.775  -3.253   0.766  0.00  0.00           H+0
HETATM  121  H   UNK     0       7.985  -5.384   0.997  0.00  0.00           H+0
HETATM  122  H   UNK     0      10.267  -5.430   1.766  0.00  0.00           H+0
HETATM  123  H   UNK     0      11.455  -3.407   2.342  0.00  0.00           H+0
HETATM  124  H   UNK     0      10.283  -1.202   2.133  0.00  0.00           H+0
HETATM  125  H   UNK     0      11.923  -0.728  -2.185  0.00  0.00           H+0
HETATM  126  H   UNK     0      11.531   1.018  -2.163  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.928   0.190  -0.621  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.307  -0.291  -2.281  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.542   0.510  -0.342  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.877  -0.489  -1.767  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.505  -1.244  -0.127  0.00  0.00           H+0
HETATM  132  H   UNK     0       1.330  -3.590  -1.604  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.549  -2.826  -1.923  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.093  -6.267  -2.353  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.988  -3.461   0.637  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.917  -5.116   0.011  0.00  0.00           H+0
HETATM  137  H   UNK     0      -3.252  -3.389  -0.924  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.179  -5.089  -0.443  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.168  -4.959   4.186  0.00  0.00           H+0
HETATM  140  H   UNK     0      -2.945  -3.804   3.692  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.768  -5.628   3.361  0.00  0.00           H+0
CONECT    1    2   72   73                                                  
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   74                                                  
CONECT    6    5    7    8   75                                             
CONECT    7    6   76   77   78                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   79                                                  
CONECT   11   10   12   15   80                                             
CONECT   12   11   13   14   81                                             
CONECT   13   12   82   83   84                                             
CONECT   14   12   85   86   87                                             
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   88                                                  
CONECT   18   17   19   22   89                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   90                                                       
CONECT   22   18   23   91   92                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   93                                                  
CONECT   26   25   27   34   94                                             
CONECT   27   26   28   95   96                                             
CONECT   28   27   29   97   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31  101  102                                                  
CONECT   33   31  103  104                                                  
CONECT   34   26   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  105                                                  
CONECT   37   36   38   57  106                                             
CONECT   38   37   39  107                                                  
CONECT   39   38   40  108                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  109  110  111                                             
CONECT   42   40   43  112                                                  
CONECT   43   42   44   45  113                                             
CONECT   44   43  114  115  116                                             
CONECT   45   43   46   53  117                                             
CONECT   46   45   47  118  119                                             
CONECT   47   46   48   52                                                  
CONECT   48   47   49  120                                                  
CONECT   49   48   50  121                                                  
CONECT   50   49   51  122                                                  
CONECT   51   50   52  123                                                  
CONECT   52   51   47  124                                                  
CONECT   53   45   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  125  126  127                                             
CONECT   56   54                                                            
CONECT   57   37   58   59  128                                             
CONECT   58   57  129  130  131                                             
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62  132                                                  
CONECT   62   61   63   66  133                                             
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63  134                                                       
CONECT   66   62   67  135  136                                             
CONECT   67   66   68  137  138                                             
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71    2                                                  
CONECT   71   70  139  140  141                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   13                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   33                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   46                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   52                                                            
CONECT  125   55                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   57                                                            
CONECT  129   58                                                            
CONECT  130   58                                                            
CONECT  131   58                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
CONECT  134   65                                                            
CONECT  135   66                                                            
CONECT  136   66                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
CONECT  139   71                                                            
CONECT  140   71                                                            
CONECT  141   71                                                            
MASTER        0    0    0    0    0    0    0    0  141    0  284    0
END
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3D PDB for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)

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SMILES for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0007325 ([D‐Asp³,ADMAdda5]MC‐VR)
InChI=1S/C48H70N10O13/c1-25(2)40-45(66)56-36(47(69)70)24-38(60)53-34(16-13-21-51-48(49)50)44(65)54-33(18-17-26(3)22-27(4)37(71-31(8)59)23-32-14-11-10-12-15-32)28(5)41(62)55-35(46(67)68)19-20-39(61)58(9)30(7)43(64)52-29(6)42(63)57-40/h10-12,14-15,17-18,22,25,27-29,33-37,40H,7,13,16,19-21,23-24H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-22+/t27-,28-,29+,33-,34-,35+,36+,37-,40-/m0/s1
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Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-18-[(3E,5S,6S)-6-(Acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-1,5,19-trimethyl-2-methylidene-25-oxo-8-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC48H70N10O13
Average Mass995.1450 Da
Monoisotopic Mass994.51238 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-(acetyloxy)-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-15-{3-[(diaminomethylidene)amino]propyl}-8-isopropyl-1,5,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@H](CC1=CC=CC=C1)OC(C)=O)C(O)=O
InChI Identifier
InChI=1S/C48H70N10O13/c1-25(2)40-45(66)56-36(47(69)70)24-38(60)53-34(16-13-21-51-48(49)50)44(65)54-33(18-17-26(3)22-27(4)37(71-31(8)59)23-32-14-11-10-12-15-32)28(5)41(62)55-35(46(67)68)19-20-39(61)58(9)30(7)43(64)52-29(6)42(63)57-40/h10-12,14-15,17-18,22,25,27-29,33-37,40H,7,13,16,19-21,23-24H2,1-6,8-9H3,(H,52,64)(H,53,60)(H,54,65)(H,55,62)(H,56,66)(H,57,63)(H,67,68)(H,69,70)(H4,49,50,51)/b18-17+,26-22+/t27-,28-,29+,33-,34-,35+,36+,37-,40-/m0/s1
InChI KeyHISFNJANPCSYHI-VVVSBFLZSA-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
HapalosiphonNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Cyclic hybrid peptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Lactam
    • 

  • Guanidine
    • 

  • Carboxylic acid ester
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Carboximidamide
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Carbonyl group
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP1.08ALOGPS
logP-2.5ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)10.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area360.21 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity258.43 m³·mol⁻¹ChemAxon
Polarizability105.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028691  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684721  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References