This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(D-Asp3, (Z)-Dhb7)microcystin-LR

PubChem CID: 21635774

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms [D-Asp3, (Z)-Dhb7]microcystin-LR, [D-Asp3,(Z)-Dhb7]MC-LR, (D-Asp3, (Z)-Dhb7)microcystin-LR, (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid, (2Z,5R,8S,11R,15S,18S,19S,22R)-15-(3-(diaminomethylideneamino)propyl)-2-ethylidene-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid, (5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate, (5R,8S,11R,15S,18S,19S,22R)-15-(3-Carbamimidamidopropyl)-2-ethylidene-3,6,9,13,16,20,25-heptahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylate, CHEBI:223414, DTXSID901047547, NS00114432
Topological Polar Surface Area 352.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 70.0
Isotope Atom Count 0.0
Molecular Complexity 1960.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2Z,5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-ethylidene-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Prediction Hob 0.0
Xlogp 1.8
Molecular Formula C48H72N10O12
Prediction Swissadme 0.0
Inchi Key VDTOBYMILGRBLM-LIEPGKHHSA-N
Fcsp3 0.5416666666666666
Logs -1.985
Rotatable Bond Count 15.0
Logd 0.379
Compound Name (D-Asp3, (Z)-Dhb7)microcystin-LR
Prediction Hob Swissadme 0.0
Exact Mass 980.533
Formal Charge 0.0
Monoisotopic Mass 980.533
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 981.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 3.0
Esol -7.727832971428574
Inchi InChI=1S/C48H72N10O12/c1-9-32-43(63)52-30(7)42(62)57-36(22-26(2)3)45(65)58-37(47(68)69)25-40(60)54-34(16-13-21-51-48(49)50)44(64)55-33(29(6)41(61)56-35(46(66)67)19-20-39(59)53-32)18-17-27(4)23-28(5)38(70-8)24-31-14-11-10-12-15-31/h9-12,14-15,17-18,23,26,28-30,33-38H,13,16,19-22,24-25H2,1-8H3,(H,52,63)(H,53,59)(H,54,60)(H,55,64)(H,56,61)(H,57,62)(H,58,65)(H,66,67)(H,68,69)(H4,49,50,51)/b18-17+,27-23+,32-9-/t28-,29-,30+,33-,34-,35+,36-,37+,38-/m0/s1
Smiles C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O)CC(C)C)C
Nring 2.0
Defined Bond Stereocenter Count 3.0

  • 1. Outgoing r'ship FOUND_IN to/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home