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ScientificNameLabel
Chlorogenic
PHCD compound ID : 536
Chemical Names :
chlorogenic acid , 3-O-caffeoylquinic acid , Chlorogenic , 3-Caffeoylquinic acid
Molecular Formula : C16H18O9
Molecular Weight : 354.095082
More Details :
Names & Synonyms: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]-1,4,5-trihydroxy-1-cyclohexanecarboxylic acid , (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-3-[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy-1,4,5-tris(oxidanyl)cyclohexane-1-carboxylic acid , (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxy-1,4,5-trihydroxy-cyclohexanecarboxylic acid
Smiles: O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
InChi Key : InChIKey=CWVRJTMFETXNAD-JUHZACGLSA-N
PubChem ID : 1794427
Rotatable bond count : 5 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.110575
Hydrogen bond donor count : 6 Electric dipole moment : 4.069
XLogP : -0.7 VDW volume : 312.972583
Molecular weight : 354.095082 HOMO-LUMO gap : 8.133000
Herb list :
 
- Crataegus curvisepala Lindman - زالزالک اروپایی
Almond - Prunus amygdalus - بادام
Anis estrellado, Star anise - Illicium verum - انیسون ستاره‌ای، بادیان خَتایی
Artichoke - Cynara scolymus - کنگر فرنگی، آرتیشو
Barley - Hordeum vulgare - جو
Borage, Ox-tongue - Borago officinalis - گل گاو زبان
Cacao tree - Theobroma cacao - کاکائو
Caper - Capparis spinosa - کبر، لگجی، علف مار، کور
Caucasian whortlebery - Vaccinium arctostaphylos - قره قاط، سیله گیله
Celandine, Swallowwort - Chelidonium majus L - مامیران
Chamomile - Matricaria chamomilla - بابونه شيرازی، بابونه
Chicory, Succory - Cichorium intybus - کاسنی
Clustered winter cherry - Withania somnifera - پنیرباد خواب آور، گیلاس زمستانی، کاکنج
Colt's foot, Horse hoof - Tussilago farfara - پای خر
Common purslane - Portulaca oleracea - خرفه
Cutleaf teasel - Dipsacus laciniatus - خواجه‌ باشی
Evening primrose - Oenothera biennis - گل مغربی
Fig - Ficus carica - انجیر، شال انجیر
Great plantain, Waybread - Plantago major - بارهنگ كبير، بارهنگ
Hatchet vetch, ax-weed - Securigera securidaca (L.) Degen & Dorfl - نیام ساتوری، ماشک ساتوری، گنده تلخه
High mallow, Marsh mallow, Wild mallow - Malva sylvestris - پنیرک قرمز، پنیرک
Jujube - Ziziphus jujuba - عناب
Mountain tobacco - Arnica montana - تنباکوی کوهی
Pomegranate - Punica granatum - گلنار، انار
Quince, Apple quince - Cydonia oblonga - به، شال به، به جنگلی
Real tobacco - Nicotiana rustica - توتون
Rice - Oryza sativa - برنج
Royal mulberry, Black mulberry - Morus nigra - شاه توت، شاتوت
Sweet almond, Bitter almond - Amygdalus communis - بادام تلخ، بادام شیرین
Tarragon, Wild dragon - Artemisia dracunculus - ترخون
Walnut - Juglans regia - گردو
white mulberry - Morus alba - توت سفید، توت هراتی
White water lily - Ipomea purpura - نیلوفر آبی سفید، لاله مردابی سید
Wood-sorrel oxalis, Cuckoo's clover - Oxalis acetosella - شبدر ترشک جنگلی
Refrences & Litretures:
  
33.      Journal:'J. Agric. Food Chem'      Year:'2014'      Volume:'62'      Page:'10076'      DOI:'10.1021/jf5025938'      Title:'Identi?cation of Phenylpropanoids in Fig (Ficus carica L.) Leaves'
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480.      Journal:'Scientia Horticulturae'      Year:'2011'      Volume:'132'      Page:'37'      DOI:'10.1016/j.scienta.2011.09.035'      Title:'Determination of fruit chemical properties of Morus nigra L., Morus alba L. and Morus rubra L. by HPLC'
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828.      Journal:'UK Journal of Pharmaceutical and Biosciences'      Year:'2015'      Volume:'3'      Page:'15'      DOI:''      Title:'Comprehensive Report on Phytochemistry and Pharmacological Prominence of Withania somnifera'
858.      Journal:'Indo Am. J. P. Sci'      Year:'2019'      Volume:'6'      Page:'4138'      DOI:''      Title:'CHEMICAL COMPOSITION OF ILLICIUM VERUM (STAR ANISE) FRUIT'
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