Standard Compound Records

Database Entry: cq_06365

2D-Structure

3D-Structure

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Basic Information

Name:Isovelleral
Synonyms:Isovelleral;37841-91-1;BRN 2506661;CCRIS 1699;CYCLOPROP(e)INDENE-1a,2(1H)-DICARBOXALDEHYDE, 3a,4,5,6,6a,6b-HEXAHYDRO-5,5,6b-TR;Cycloprop(e)indene-1a,2(1H)-dicarboxaldehyde, 3a,4,5,6,6a,6b-hexahydro-5,5,6b-trimethyl-, (1aS-(1a-alpha,3a-beta,6a-beta,6b-alpha))-;Iso-Velleral;NSC 299922
Molecular Weight:232.3181
Formula:C15H20O2
CAS:37841-91-1
Isomeric SMILES:CC1(C[C@H]2C=C([C@@]3(C[C@@]3([C@H]2C1)C)C=O)C=O)C
Canonical SMILES:CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C
InChI:InChI=1/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.06 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.15 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C09692
PubChem SID:179145
PubChem CID:37839
ChemIDplus:037841911
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
1C4352437,32,26,24151535.2N_AN_AN_A
2C4372635,32,29,34141434.7N_AN_AN_A
3C2322135,37,17,188828.1N_AN_AN_A
4C4261635,25,231111142.0N_AN_AN_A
5C3241435,22,299198.0N_AN_AN_A
6C1291837,10,11,123322.8N_AN_AN_A
7C3251526,33,344153.5N_AN_AN_A
8C3231326,21,177193.0N_AN_AN_A
9O2212241717N_AN_AN_AN_A
10O2111231616N_AN_AN_AN_A
11H201034N_AN_A1.51N_AN_AN_A
12H19933N_AN_A2.18N_AN_AN_A
13C3332225,19,34,30101038.5N_AN_AN_A
14C3342337,20,33,31121252.8N_AN_AN_A
15C2312034,36,15,166643.4N_AN_AN_A
16C4362531,30,27,28131338.3N_AN_AN_A
17C2301933,36,13,145548.2N_AN_AN_A
18C1271736,4,5,61127.7N_AN_AN_A
19C1281736,7,8,92127.7N_AN_AN_A
20H17832N_AN_A0.305N_AN_AN_A
21H18832N_AN_A0.555N_AN_AN_A
22H10529N_AN_A1.16N_AN_AN_A
23H11529N_AN_A1.16N_AN_AN_A
24H12529N_AN_A1.16N_AN_AN_A
25H15731N_AN_A1.265N_AN_AN_A
26H16731N_AN_A1.515N_AN_AN_A
27H13630N_AN_A1.305N_AN_AN_A
28H14630N_AN_A1.555N_AN_AN_A
29H4427N_AN_A1.11N_AN_AN_A
30H5427N_AN_A1.11N_AN_AN_A
31H6427N_AN_A1.11N_AN_AN_A
32H7428N_AN_A1.11N_AN_AN_A
33H8428N_AN_A1.11N_AN_AN_A
34H9428N_AN_A1.11N_AN_AN_A
35H2224N_AN_A9.72N_AN_AN_A
36H3325N_AN_A6.54N_AN_AN_A
37H1123N_AN_A9.68N_AN_AN_A

Mass Spectra related

C12N14 Mass data:232.146329886
C13N14 Mass data:247.196652453
C12N15 Mass data:232.146329886
C13N15 Mass data:247.196652453

Miscellanea

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