Standard Compound Records

Database Entry: cq_05857

2D-Structure

3D-Structure

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Basic Information

Name:Chartreusin
Synonyms:Chartreusin;1393-73-3;1393-74-4;1403-35-6;4-19-00-03078 (Beilstein Handbook Reference);59979-62-3;6377-18-0;Antibiotic X-465A;BRN 0075649;Benzo(h)(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,12-dione, 10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-6-hydroxy-1-methyl- (9CI);CHARTREUSIN;Chartreusin, dihydrate;Lambdamycin;NSC 5159;U-7257;X 465A
Molecular Weight:640.58808
Formula:C32H32O14
CAS:1393-73-3;1393-74-4;1403-35-6;59979-62-3;6377-18-0
Isomeric SMILES:C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=C5C3=O)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O
Canonical SMILES:CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=C5C3=O)O)OC7C(C(C(C(O7)C)O)OC)O)O)O
InChI:InChI=1/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-34,36-37,39H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4560 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.33 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C09181
PubChem SID:214835
PubChem CID:121445
ChemIDplus:006377180
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H271973N_AN_A3.73N_AN_AN_A
2H322478N_AN_A3.11N_AN_AN_A
3H261872N_AN_A3.4N_AN_AN_A
4H282074N_AN_A3.64N_AN_AN_A
5H251771N_AN_A3.97N_AN_AN_A
6H312377N_AN_A3.53N_AN_AN_A
7H292175N_AN_A3.85N_AN_AN_A
8H302276N_AN_A3.85N_AN_AN_A
9H241670N_AN_A5.03N_AN_AN_A
10H231569N_AN_A6.12N_AN_AN_A
11H141266N_AN_A2.35N_AN_AN_A
12H151266N_AN_A2.35N_AN_AN_A
13H161266N_AN_A2.35N_AN_AN_A
14H171367N_AN_A1.21N_AN_AN_A
15H181367N_AN_A1.21N_AN_AN_A
16H191367N_AN_A1.21N_AN_AN_A
17H201468N_AN_A1.21N_AN_AN_A
18H211468N_AN_A1.21N_AN_AN_A
19H221468N_AN_A1.21N_AN_AN_A
20H111165N_AN_A3.24N_AN_AN_A
21H121165N_AN_A3.24N_AN_AN_A
22H131165N_AN_A3.24N_AN_AN_A
23C3473950,48,655129.0N_AN_AN_A
24C3504247,58,966121.5N_AN_AN_A
25C3514349,64,1088129.0N_AN_AN_A
26C3494151,55,899122.0N_AN_AN_A
27C3484047,56,777120.0N_AN_AN_A
28C4585050,61,531313129.0N_AN_AN_A
29C4625460,63,551818125.0N_AN_AN_A
30C4605262,64,521616129.0N_AN_AN_A
31C4615358,57,561717119.5N_AN_AN_A
32C4635562,59,571919111.5N_AN_AN_A
33C4595163,53,54202084.2N_AN_AN_A
34C4645651,60,661010134.0N_AN_AN_A
35C4534558,59,342323177.5N_AN_AN_A
36C4554749,62,411515150.5N_AN_AN_A
37C4574961,63,402626136.0N_AN_AN_A
38C4564848,61,421414155.0N_AN_AN_A
39C4524460,33,402929150.5N_AN_AN_A
40C4544659,41,353030202.0N_AN_AN_A
41C3736527,72,77,38242471.2N_AN_AN_A
42C3787032,74,71,43272785.9N_AN_AN_A
43C3726426,73,75,37212178.0N_AN_AN_A
44C3746628,78,76,39222275.2N_AN_AN_A
45C3716325,78,70,36252571.6N_AN_AN_A
46C3776931,73,69,46282878.1N_AN_AN_A
47C3756729,72,67,44111170.5N_AN_AN_A
48C3766830,74,68,45121270.8N_AN_AN_A
49C3706224,71,45,463131103.0N_AN_AN_A
50C3696123,77,44,42323299.9N_AN_AN_A
51C1665814,15,16,641121.9N_AN_AN_A
52C1675917,18,19,752216.9N_AN_AN_A
53C1686020,21,22,763316.9N_AN_AN_A
54C1655711,12,13,434457.7N_AN_AN_A
55O3426533535N_AN_AN_AN_A
56O3325523838N_AN_AN_AN_A
57O403257,524545N_AN_AN_AN_A
58O413355,544343N_AN_AN_AN_A
59O453776,704141N_AN_AN_AN_A
60O443675,694242N_AN_AN_AN_A
61O352754,13939N_AN_AN_AN_A
62O383073,43636N_AN_AN_AN_A
63O372972,33333N_AN_AN_AN_A
64O393174,53434N_AN_AN_AN_A
65O362871,23737N_AN_AN_AN_A
66O423456,694444N_AN_AN_AN_A
67O463877,704646N_AN_AN_AN_A
68O433578,654040N_AN_AN_AN_A
69H6647N_AN_A7.19N_AN_AN_A
70H9950N_AN_A6.97N_AN_AN_A
71H101051N_AN_A6.95N_AN_AN_A
72H8849N_AN_A7.76N_AN_AN_A
73H7748N_AN_A7.05N_AN_AN_A
74H1135N_AN_A15.0N_AN_AN_A
75H4438N_AN_A4.81N_AN_AN_A
76H3337N_AN_A4.81N_AN_AN_A
77H5539N_AN_A4.81N_AN_AN_A
78H2236N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:640.179205737
C13N14 Mass data:672.286560546
C12N15 Mass data:640.179205737
C13N15 Mass data:672.286560546

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: