Standard Compound Records

Database Entry: cq_01089

2D-Structure

3D-Structure

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Basic Information

Name:Ergosterol;Provitamin D2
Synonyms:Ergosterol;Provitamin D2;57-87-4;C01694;(3S,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(1S,4R)-1,4,5-trimethylhex-2-enyl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,9R,10S,13S,14R,17S)-17-[(2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;HMDB00878;
Molecular Weight:396.64836
Formula:C28H44O
CAS:57-87-4
Isomeric SMILES:CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
Canonical SMILES:CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChI:InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Experimental Water Solubility:16 mg/mL [HMP experimental]
Predicted Water Solubility:4.31e-08 mg/mL [MEYLAN,WM et al. (1996)]; 0.00015 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):7.39 [Predicted by ALOGPS]; 7 [Predicted by PubChem via XLOGP]; 8.86 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01694
PubChem SID:4835
PubChem CID:444679
ChemIDplus:
CHEBI:16933
HMDB:|HMDB00878|
PDB Component ID:|ERG|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|ergosterol|

NMR related

MMCD Experimental_NMR: expnmr_00518 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00878||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2634259,72,34,35151530.1N_AN_AN_A
2C2593863,65,26,27131331.8N_AN_AN_A
3C3654459,58,45,38222271.7N_AN_AN_A
4C2583765,50,24,25171741.9N_AN_AN_A
5C4503058,46,722121158.5N_AN_AN_A
6C3462650,47,299118.0N_AN_AN_A
7C3472746,51,31010118.0N_AN_AN_A
8C4513147,68,692323147.5N_AN_AN_A
9C3684751,72,61,41262648.4N_AN_AN_A
10C4725163,50,68,56272741.5N_AN_AN_A
11C2614068,64,30,31141424.8N_AN_AN_A
12C2644361,73,36,37161635.8N_AN_AN_A
13C4735264,69,71,57282846.3N_AN_AN_A
14C3694851,73,60,42252555.2N_AN_AN_A
15C2603969,62,28,29121228.1N_AN_AN_A
16C2624160,71,32,33111127.5N_AN_AN_A
17C3715073,62,67,44242456.5N_AN_AN_A
18C1573673,21,22,236620.9N_AN_AN_A
19C1563572,18,19,205523.3N_AN_AN_A
20C3674671,53,49,40202040.2N_AN_AN_A
21C1533367,9,10,114420.2N_AN_AN_A
22C3492967,48,588130.5N_AN_AN_A
23C3482849,66,477135.0N_AN_AN_A
24C3664548,70,52,39191949.5N_AN_AN_A
25C3704966,54,55,43181834.4N_AN_AN_A
26C1543470,12,13,141120.8N_AN_AN_A
27C1553470,15,16,172120.8N_AN_AN_A
28H442471N_AN_A1.51N_AN_AN_A
29H402067N_AN_A2.33N_AN_AN_A
30O452565,12929N_AN_AN_AN_A
31C1523266,6,7,83319.0N_AN_AN_A
32H412168N_AN_A2.12N_AN_AN_A
33H422269N_AN_A2.17N_AN_AN_A
34H341663N_AN_A1.125N_AN_AN_A
35H351663N_AN_A1.375N_AN_AN_A
36H261259N_AN_A1.315N_AN_AN_A
37H271259N_AN_A1.565N_AN_AN_A
38H381865N_AN_A3.25N_AN_AN_A
39H241158N_AN_A1.985N_AN_AN_A
40H251158N_AN_A2.235N_AN_AN_A
41H301461N_AN_A1.165N_AN_AN_A
42H311461N_AN_A1.415N_AN_AN_A
43H361764N_AN_A1.085N_AN_AN_A
44H371764N_AN_A1.335N_AN_AN_A
45H281360N_AN_A1.385N_AN_AN_A
46H291360N_AN_A1.635N_AN_AN_A
47H321562N_AN_A1.345N_AN_AN_A
48H331562N_AN_A1.595N_AN_AN_A
49H211057N_AN_A1.16N_AN_AN_A
50H221057N_AN_A1.16N_AN_AN_A
51H231057N_AN_A1.16N_AN_AN_A
52H18956N_AN_A1.26N_AN_AN_A
53H19956N_AN_A1.26N_AN_AN_A
54H20956N_AN_A1.26N_AN_AN_A
55H9753N_AN_A1.16N_AN_AN_A
56H10753N_AN_A1.16N_AN_AN_A
57H11753N_AN_A1.16N_AN_AN_A
58H391966N_AN_A2.33N_AN_AN_A
59H432370N_AN_A1.86N_AN_AN_A
60H12854N_AN_A1.0115N_AN_AN_A
61H13854N_AN_A1.0115N_AN_AN_A
62H14854N_AN_A1.0115N_AN_AN_A
63H15855N_AN_A1.0115N_AN_AN_A
64H16855N_AN_A1.0115N_AN_AN_A
65H17855N_AN_A1.0115N_AN_AN_A
66H6652N_AN_A1.16N_AN_AN_A
67H7652N_AN_A1.16N_AN_AN_A
68H8652N_AN_A1.16N_AN_AN_A
69H2246N_AN_A5.68N_AN_AN_A
70H3347N_AN_A5.68N_AN_AN_A
71H5549N_AN_A5.48N_AN_AN_A
72H4448N_AN_A5.48N_AN_AN_A
73H1145N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00878||

C12N14 Mass data:396.339216035
C13N14 Mass data:424.433151493
C12N15 Mass data:396.339216035
C13N15 Mass data:424.433151493

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; ago; ani; aor; cal; cbu; cne; dcnb; dkwa; dsba; dsmi; dspd; dyli; lma; sce; spo; tcr
Location:Fridge C UW Box 2 F6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: