Standard Compound Records

Database Entry: cq_01224

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Erythromycin;Erythromycin A;Abomacetin
Synonyms:Erythromycin;Erythromycin A;Abomacetin;114-07-8;C01912;(3S,4S,5R,6R,7R,9S,11S,12R,13S,14S)-6-[(2R,3R,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-quinone;(3S,4S,5R,6R,7R,9S,11S,12R,13S,14S)-6-[(2R,3R,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione;(3S,4S,5R,6R,7R,9S,11S,12R,13S,14S)-6-[(2R,3R,4R,6S)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione
Molecular Weight:733.92678
Formula:C37H67NO13
CAS:114-07-8
Isomeric SMILES:CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
Canonical SMILES:CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI:InChI=1/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1.44 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.06 [MCFARLAND,JW ET AL. (1997)]
Predicted LogP(octanol-water):2.37 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01912
PubChem SID:5020
PubChem CID:12560
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|ERY|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|erythromycin|

NMR related

MMCD Experimental_NMR: expnmr_00678 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310977112,115,78,61292979.9N_AN_AN_A
2C48251112,75,683333174.0N_AN_AN_A
3C411785107,108,74,95373774.5N_AN_AN_A
4C311280109,82,90,64222245.1N_AN_AN_A
5C311078115,79,116,62323283.9N_AN_AN_A
6C311583109,110,93,67212139.7N_AN_AN_A
7C311482107,83,92,66202041.3N_AN_AN_A
8O754482,1084949N_AN_AN_AN_A
9C310775117,114,72,59303070.1N_AN_AN_A
10C48352114,113,692727220.0N_AN_AN_A
11O7948110,985151N_AN_AN_AN_A
12C411684110,102,73,94353573.2N_AN_AN_A
13C310876117,75,99,60252577.4N_AN_AN_A
14O7847109,975050N_AN_AN_AN_A
15C31138183,102,91,65181844.2N_AN_AN_A
16C210270116,113,53,54161639.5N_AN_AN_A
17O6837824343N_AN_AN_AN_A
18O6938833939N_AN_AN_AN_A
19O7443117,54545N_AN_AN_AN_A
20O7342116,44444N_AN_AN_AN_A
21O7241107,34141N_AN_AN_AN_A
22C19563117,39,40,41101015.4N_AN_AN_A
23C19058112,24,25,266611.3N_AN_AN_A
24C19361115,33,34,35559.8N_AN_AN_A
25C19260114,30,31,324410.1N_AN_AN_A
26C19462116,36,37,388822.0N_AN_AN_A
27C29967108,87,47,48141418.9N_AN_AN_A
28C19159113,27,28,292216.3N_AN_AN_A
29C1875599,15,16,17118.7N_AN_AN_A
30C411886105,101,80,96363671.6N_AN_AN_A
31C310573118,106,71,57313178.1N_AN_AN_A
32C210169118,97,51,52171738.3N_AN_AN_A
33C310674105,77,89,58232368.0N_AN_AN_A
34C3976578,101,77,45262694.9N_AN_AN_A
35O7746106,974848N_AN_AN_AN_A
36O8049118,844646N_AN_AN_AN_A
37O7140105,24242N_AN_AN_AN_A
38C19664118,42,43,449919.2N_AN_AN_A
39C1845380,6,7,8131354.9N_AN_AN_A
40C18957106,21,22,237717.2N_AN_AN_A
41C311179100,103,81,63242465.5N_AN_AN_A
42C210068111,104,49,50151531.0N_AN_AN_A
43C310371111,98,70,55282873.3N_AN_AN_A
44C310472100,76,88,56191966.5N_AN_AN_A
45C3986679,103,76,463434104.5N_AN_AN_A
46O7645104,984747N_AN_AN_AN_A
47C18856104,18,19,203322.8N_AN_AN_A
48O7039103,14040N_AN_AN_AN_A
49N8150111,85,863838N_AN_AN_AN_A
50C1855481,9,10,11111144.0N_AN_AN_A
51C1865481,12,13,14121144.0N_AN_AN_A
52H6130109N_AN_A3.45N_AN_AN_A
53H6433112N_AN_A2.81N_AN_AN_A
54H6231110N_AN_A2.89N_AN_AN_A
55H6736115N_AN_A2.29N_AN_AN_A
56H6635114N_AN_A2.6N_AN_AN_A
57H5928107N_AN_A3.5N_AN_AN_A
58H6029108N_AN_A4.02N_AN_AN_A
59H6534113N_AN_A2.52N_AN_AN_A
60H5323102N_AN_A1.515N_AN_AN_A
61H5423102N_AN_A1.765N_AN_AN_A
62H391695N_AN_A1.31N_AN_AN_A
63H401695N_AN_A1.31N_AN_AN_A
64H411695N_AN_A1.31N_AN_AN_A
65H241190N_AN_A1.24N_AN_AN_A
66H251190N_AN_A1.24N_AN_AN_A
67H261190N_AN_A1.24N_AN_AN_A
68H331493N_AN_A1.06N_AN_AN_A
69H341493N_AN_A1.06N_AN_AN_A
70H351493N_AN_A1.06N_AN_AN_A
71H301392N_AN_A1.16N_AN_AN_A
72H311392N_AN_A1.16N_AN_AN_A
73H321392N_AN_A1.16N_AN_AN_A
74H361594N_AN_A1.31N_AN_AN_A
75H371594N_AN_A1.31N_AN_AN_A
76H381594N_AN_A1.31N_AN_AN_A
77H472099N_AN_A1.57N_AN_AN_A
78H482099N_AN_A1.57N_AN_AN_A
79H271291N_AN_A1.16N_AN_AN_A
80H281291N_AN_A1.16N_AN_AN_A
81H291291N_AN_A1.16N_AN_AN_A
82H15887N_AN_A0.96N_AN_AN_A
83H16887N_AN_A0.96N_AN_AN_A
84H17887N_AN_A0.96N_AN_AN_A
85H5726105N_AN_A3.63N_AN_AN_A
86H5122101N_AN_A1.695N_AN_AN_A
87H5222101N_AN_A1.945N_AN_AN_A
88H5827106N_AN_A3.85N_AN_AN_A
89H451897N_AN_A4.95N_AN_AN_A
90H421796N_AN_A1.31N_AN_AN_A
91H431796N_AN_A1.31N_AN_AN_A
92H441796N_AN_A1.31N_AN_AN_A
93H6684N_AN_A3.24N_AN_AN_A
94H7684N_AN_A3.24N_AN_AN_A
95H8684N_AN_A3.24N_AN_AN_A
96H211089N_AN_A1.21N_AN_AN_A
97H221089N_AN_A1.21N_AN_AN_A
98H231089N_AN_A1.21N_AN_AN_A
99H6332111N_AN_A2.81N_AN_AN_A
100H4921100N_AN_A1.495N_AN_AN_A
101H5021100N_AN_A1.745N_AN_AN_A
102H5524103N_AN_A3.88N_AN_AN_A
103H5625104N_AN_A3.77N_AN_AN_A
104H461998N_AN_A5.03N_AN_AN_A
105H18988N_AN_A1.21N_AN_AN_A
106H19988N_AN_A1.21N_AN_AN_A
107H20988N_AN_A1.21N_AN_AN_A
108H9785N_AN_A2.27N_AN_AN_A
109H10785N_AN_A2.27N_AN_AN_A
110H11785N_AN_A2.27N_AN_AN_A
111H12786N_AN_A2.27N_AN_AN_A
112H13786N_AN_A2.27N_AN_AN_A
113H14786N_AN_A2.27N_AN_AN_A
114H5574N_AN_A4.64N_AN_AN_A
115H4473N_AN_A4.64N_AN_AN_A
116H3372N_AN_A4.81N_AN_AN_A
117H2271N_AN_A4.81N_AN_AN_A
118H1170N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:733.461241243
C13N14 Mass data:770.585370242
C12N15 Mass data:734.458276136
C13N15 Mass data:771.582405135

Miscellanea

Order_Status:DONE
Organism:map; sma; ko
Location:Fridge C UW Box 2 H6
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: drug