Standard Compound Records

Database Entry: cq_05788

2D-Structure

3D-Structure

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Basic Information

Name:Ingenol
Synonyms:Ingenol;30220-46-3;C09112
Molecular Weight:348.43332
Formula:C20H28O5
CAS:30220-46-3
Isomeric SMILES:C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4O)C)O)O)CO
Canonical SMILES:CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4O)C)O)O)CO
InChI:InChI=1/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12+,13-,14+,15+,16-,19+,20-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:2.41 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.97 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09112
PubChem SID:11304
PubChem CID:442042
ChemIDplus:
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
1C4513952,36,48,35191971.8N_AN_AN_A
2C4524051,46,45,33202088.0N_AN_AN_A
3C4362551,47,291717206.5N_AN_AN_A
4C3483651,44,40,26101039.2N_AN_AN_A
5C3352451,37,677129.5N_AN_AN_A
6C3463452,38,32,24161675.1N_AN_AN_A
7C3453352,37,31,23151580.3N_AN_AN_A
8O332252,42525N_AN_AN_AN_A
9C3473536,50,34,25121244.1N_AN_AN_A
10O2918362424N_AN_AN_AN_A
11C2443248,49,21,225531.2N_AN_AN_A
12C1402948,10,11,122217.1N_AN_AN_A
13C4372635,45,3999139.0N_AN_AN_A
14C4382746,34,431111139.5N_AN_AN_A
15O322146,32323N_AN_AN_AN_A
16O312045,22222N_AN_AN_AN_A
17C3503847,49,53,28141423.0N_AN_AN_A
18C3342347,38,566127.5N_AN_AN_A
19C3493744,50,53,27131323.0N_AN_AN_A
20C1392837,7,8,91117.5N_AN_AN_A
21C2433138,30,19,208861.1N_AN_AN_A
22C4534150,49,41,42181818.4N_AN_AN_A
23O301943,12121N_AN_AN_AN_A
24C1413053,13,14,153327.7N_AN_AN_A
25C1423053,16,17,184327.7N_AN_AN_A
26H281750N_AN_A0.44N_AN_AN_A
27H271649N_AN_A0.18N_AN_AN_A
28H261548N_AN_A1.9N_AN_AN_A
29H241346N_AN_A3.97N_AN_AN_A
30H231245N_AN_A4.08N_AN_AN_A
31H251447N_AN_A3.02N_AN_AN_A
32H211144N_AN_A1.085N_AN_AN_A
33H221144N_AN_A1.335N_AN_AN_A
34H10840N_AN_A1.06N_AN_AN_A
35H11840N_AN_A1.06N_AN_AN_A
36H12840N_AN_A1.06N_AN_AN_A
37H7739N_AN_A1.71N_AN_AN_A
38H8739N_AN_A1.71N_AN_AN_A
39H9739N_AN_A1.71N_AN_AN_A
40H191043N_AN_A4.2N_AN_AN_A
41H201043N_AN_A4.2N_AN_AN_A
42H13941N_AN_A1.11N_AN_AN_A
43H14941N_AN_A1.11N_AN_AN_A
44H15941N_AN_A1.11N_AN_AN_A
45H16942N_AN_A1.11N_AN_AN_A
46H17942N_AN_A1.11N_AN_AN_A
47H18942N_AN_A1.11N_AN_AN_A
48H6635N_AN_A5.38N_AN_AN_A
49H4433N_AN_A4.64N_AN_AN_A
50H3332N_AN_A4.14N_AN_AN_A
51H2231N_AN_A4.14N_AN_AN_A
52H5534N_AN_A5.91N_AN_AN_A
53H1130N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:348.193674009
C13N14 Mass data:368.260770765
C12N15 Mass data:348.193674009
C13N15 Mass data:368.260770765

Miscellanea

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